methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate

C25H29ClN2O4 — CID 67300060

IUPACmethyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)C(NC(=O)c2ccccc2)C(C)C)CC1
InChIInChI=1S/C25H29ClN2O4/c1-17(2)21(27-22(29)18-7-5-4-6-8-18)23(30)28-15-13-25(14-16-28,24(31)32-3)19-9-11-20(26)12-10-19/h4-12,17,21H,13-16H2,1-3H3,(H,27,29)
InChIKeyOQEGOHRNOYJZGE-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.83
Rot. Bonds6

About methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate

methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate (PubChem CID 67300060) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate
PubChem CID67300060
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Namemethyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)C(NC(=O)c2ccccc2)C(C)C)CC1
InChIInChI=1S/C25H29ClN2O4/c1-17(2)21(27-22(29)18-7-5-4-6-8-18)23(30)28-15-13-25(14-16-28,24(31)32-3)19-9-11-20(26)12-10-19/h4-12,17,21H,13-16H2,1-3H3,(H,27,29)
InChIKeyOQEGOHRNOYJZGE-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 89146016
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 73347500
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
methyl 4-phenyl-1-(propan-2-ylcarbamoyl)piperidine-4-carboxylate
CID 87012984
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
methyl 1-[(2R)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylate
CID 97254272
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate (CID 67300060) is methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)C(NC(=O)c2ccccc2)C(C)C)CC1.
What is the InChIKey of methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate?
The InChIKey is OQEGOHRNOYJZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-17(2)21(27-22(29)18-7-5-4-6-8-18)23(30)28-15-13-25(14-16-28,24(31)32-3)19-9-11-20(26)12-10-19/h4-12,17,21H,13-16H2,1-3H3,(H,27,29).
What are the key properties of methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate?
methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 67300060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).