(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide

C21H31N5O — CID 126451945

IUPAC(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide
SMILESCN(CCNC(=O)N1CCC[C@@H](Cn2ccnc2)C1)CCc1ccccc1
InChIInChI=1S/C21H31N5O/c1-24(13-9-19-6-3-2-4-7-19)14-11-23-21(27)26-12-5-8-20(17-26)16-25-15-10-22-18-25/h2-4,6-7,10,15,18,20H,5,8-9,11-14,16-17H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyLIEGYQYIQASFJB-FQEVSTJZSA-N
MW369.51 g/mol
LogP2.48
Rot. Bonds8

About (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide

(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide (PubChem CID 126451945) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide
PubChem CID126451945
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide
SMILESCN(CCNC(=O)N1CCC[C@@H](Cn2ccnc2)C1)CCc1ccccc1
InChIInChI=1S/C21H31N5O/c1-24(13-9-19-6-3-2-4-7-19)14-11-23-21(27)26-12-5-8-20(17-26)16-25-15-10-22-18-25/h2-4,6-7,10,15,18,20H,5,8-9,11-14,16-17H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyLIEGYQYIQASFJB-FQEVSTJZSA-N
XLogP2.48
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(imidazol-1-ylmethyl)-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 90493869
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CID 126433574
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid
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CID 118773528
(3R)-3-(imidazol-1-ylmethyl)-N-[[1-(methoxymethyl)cyclopentyl]methyl]piperidine-1-carboxamide
CID 125446744
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
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(3S)-3-(imidazol-1-ylmethyl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 97436583
(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
CID 95186692
3-(hydroxymethyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 47016169
(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide (CID 126451945) is (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide is CN(CCNC(=O)N1CCC[C@@H](Cn2ccnc2)C1)CCc1ccccc1.
What is the InChIKey of (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide?
The InChIKey is LIEGYQYIQASFJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N5O/c1-24(13-9-19-6-3-2-4-7-19)14-11-23-21(27)26-12-5-8-20(17-26)16-25-15-10-22-18-25/h2-4,6-7,10,15,18,20H,5,8-9,11-14,16-17H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide?
(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 126451945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).