(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide

C17H26N4O2 — CID 125164189

IUPAC(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CCCC[C@H]2CN)c1
InChIInChI=1S/C17H26N4O2/c1-2-6-16(22)19-13-7-5-8-14(11-13)20-17(23)21-10-4-3-9-15(21)12-18/h5,7-8,11,15H,2-4,6,9-10,12,18H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyYCRRREGYSYUZBZ-HNNXBMFYSA-N
MW318.42 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide

(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide (PubChem CID 125164189) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
PubChem CID125164189
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CCCC[C@H]2CN)c1
InChIInChI=1S/C17H26N4O2/c1-2-6-16(22)19-13-7-5-8-14(11-13)20-17(23)21-10-4-3-9-15(21)12-18/h5,7-8,11,15H,2-4,6,9-10,12,18H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyYCRRREGYSYUZBZ-HNNXBMFYSA-N
XLogP2.77
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
N-[3-(aminomethyl)phenyl]-2-propylpiperidine-1-carboxamide
CID 83055508
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
N-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445
N-(3-acetylphenyl)-2-propylpiperidine-1-carboxamide
CID 83046098
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
N-[3-(butanoylamino)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 156609246
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
2-(aminomethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide;hydrochloride
CID 154900859
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
CID 116640093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide?
The IUPAC name of (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide (CID 125164189) is (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide is CCCC(=O)Nc1cccc(NC(=O)N2CCCC[C@H]2CN)c1.
What is the InChIKey of (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide?
The InChIKey is YCRRREGYSYUZBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-6-16(22)19-13-7-5-8-14(11-13)20-17(23)21-10-4-3-9-15(21)12-18/h5,7-8,11,15H,2-4,6,9-10,12,18H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide?
(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 125164189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).