3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane

C118H141Cl5N12O8 — CID 158047240

IUPAC3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane
SMILESCC.CC.CC.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccccc1.Cc1cc(Cl)cnc1C(=O)O.O=C(Cl)c1cccnc1Cl
InChIInChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO.3C2H6/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-5(8)3-9-6(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5;3*1-2/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H;3*1-2H3/t24-,26?;19-,20-;;;;;;;;/m00......../s1
InChIKeyFJBHCZRHSNERIE-PHDVTRHUSA-N
MW2032.77 g/mol
LogP30.32
Rot. Bonds14

About 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane

3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane (PubChem CID 158047240) has the molecular formula C118H141Cl5N12O8 and a molecular weight of 2032.77 g/mol. Its IUPAC name is 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane.

Molecular Properties

Compound Name3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane
PubChem CID158047240
Molecular FormulaC118H141Cl5N12O8
Molecular Weight2032.77 g/mol
Exact Mass2028.94
IUPAC Name3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane
SMILESCC.CC.CC.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccccc1.Cc1cc(Cl)cnc1C(=O)O.O=C(Cl)c1cccnc1Cl
InChIInChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO.3C2H6/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-5(8)3-9-6(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5;3*1-2/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H;3*1-2H3/t24-,26?;19-,20-;;;;;;;;/m00......../s1
InChIKeyFJBHCZRHSNERIE-PHDVTRHUSA-N
XLogP30.32
TPSA293.58 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.77
LogP ≤ 530.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane with MolForge

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Related Compounds

N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide
CID 46830995
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 121382017
(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
CID 126669403
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 129074370
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
(3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 139317789

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane?
The IUPAC name of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane (CID 158047240) is 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane.
What is the SMILES notation for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane?
The canonical SMILES for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane is CC.CC.CC.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccccc1.Cc1cc(Cl)cnc1C(=O)O.O=C(Cl)c1cccnc1Cl.
What is the InChIKey of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane?
The InChIKey is FJBHCZRHSNERIE-PHDVTRHUSA-N. The full InChI is InChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO.3C2H6/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-5(8)3-9-6(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5;3*1-2/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H;3*1-2H3/t24-,26?;19-,20-;;;;;;;;/m00......../s1.
What are the key properties of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane?
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane has a molecular weight of 2032.77 g/mol, XLogP of 30.32, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane is sourced from PubChem (CID 158047240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).