tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride

C57H88ClN5O7 — CID 157319807

IUPACtert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride
SMILESCC(Nc1ccccc1)C1CCCN(C(=O)OC(C)(C)C)C1.CC(O)C1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C(C)C1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C24H32N2O.C18H28N2O2.C12H23NO3.C3H5ClO/c1-3-24(27)26(23-14-8-5-9-15-23)20(2)22-13-10-17-25(19-22)18-16-21-11-6-4-7-12-21;1-14(19-16-10-6-5-7-11-16)15-9-8-12-20(13-15)17(21)22-18(2,3)4;1-9(14)10-6-5-7-13(8-10)11(15)16-12(2,3)4;1-2-3(4)5/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3;5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3;9-10,14H,5-8H2,1-4H3;2H2,1H3
InChIKeyBEAJHGRYDZCFAS-UHFFFAOYSA-N
MW990.81 g/mol
LogP12.08
Rot. Bonds12

About tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride

tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride (PubChem CID 157319807) has the molecular formula C57H88ClN5O7 and a molecular weight of 990.81 g/mol. Its IUPAC name is tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride.

Molecular Properties

Compound Nametert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride
PubChem CID157319807
Molecular FormulaC57H88ClN5O7
Molecular Weight990.81 g/mol
Exact Mass989.64
IUPAC Nametert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride
SMILESCC(Nc1ccccc1)C1CCCN(C(=O)OC(C)(C)C)C1.CC(O)C1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C(C)C1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C24H32N2O.C18H28N2O2.C12H23NO3.C3H5ClO/c1-3-24(27)26(23-14-8-5-9-15-23)20(2)22-13-10-17-25(19-22)18-16-21-11-6-4-7-12-21;1-14(19-16-10-6-5-7-11-16)15-9-8-12-20(13-15)17(21)22-18(2,3)4;1-9(14)10-6-5-7-13(8-10)11(15)16-12(2,3)4;1-2-3(4)5/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3;5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3;9-10,14H,5-8H2,1-4H3;2H2,1H3
InChIKeyBEAJHGRYDZCFAS-UHFFFAOYSA-N
XLogP12.08
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.81
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
CID 157223947
N-[(1R)-1-[(3R)-1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-3-yl]ethyl]-N-phenylpropanamide
CID 10199807
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755
N-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide
CID 142145889
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 160712142
tert-butyl 3-[1-[(4-chloro-3-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 103910160
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethylamino]acetic acid
CID 63586245
tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103948614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride?
The IUPAC name of tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride (CID 157319807) is tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride.
What is the SMILES notation for tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride?
The canonical SMILES for tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride is CC(Nc1ccccc1)C1CCCN(C(=O)OC(C)(C)C)C1.CC(O)C1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C(C)C1CCCN(CCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride?
The InChIKey is BEAJHGRYDZCFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O.C18H28N2O2.C12H23NO3.C3H5ClO/c1-3-24(27)26(23-14-8-5-9-15-23)20(2)22-13-10-17-25(19-22)18-16-21-11-6-4-7-12-21;1-14(19-16-10-6-5-7-11-16)15-9-8-12-20(13-15)17(21)22-18(2,3)4;1-9(14)10-6-5-7-13(8-10)11(15)16-12(2,3)4;1-2-3(4)5/h4-9,11-12,14-15,20,22H,3,10,13,16-19H2,1-2H3;5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3;9-10,14H,5-8H2,1-4H3;2H2,1H3.
What are the key properties of tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride?
tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride has a molecular weight of 990.81 g/mol, XLogP of 12.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride is sourced from PubChem (CID 157319807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).