(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

C25H32N4O — CID 93016409

IUPAC(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCCCCn1c(N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O/c1-3-4-17-29-23-15-9-8-14-22(23)27-25(29)28-16-10-13-21(18-28)24(30)26-19(2)20-11-6-5-7-12-20/h5-9,11-12,14-15,19,21H,3-4,10,13,16-18H2,1-2H3,(H,26,30)/t19-,21-/m0/s1
InChIKeyKUQGWQNCPOLKOB-FPOVZHCZSA-N
MW404.56 g/mol
LogP4.93
Rot. Bonds7

About (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 93016409) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
PubChem CID93016409
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCCCCn1c(N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O/c1-3-4-17-29-23-15-9-8-14-22(23)27-25(29)28-16-10-13-21(18-28)24(30)26-19(2)20-11-6-5-7-12-20/h5-9,11-12,14-15,19,21H,3-4,10,13,16-18H2,1-2H3,(H,26,30)/t19-,21-/m0/s1
InChIKeyKUQGWQNCPOLKOB-FPOVZHCZSA-N
XLogP4.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1-butylbenzimidazol-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 93016402
N-butan-2-yl-1-(1-butylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46108681
(3S)-1-(1-butylbenzimidazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 93016426
1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42880141
1-(1-butylbenzimidazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 46108668
1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid
CID 42880083
1-(1-butylbenzimidazol-2-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 42880667
(3S)-1-[1-(3-methylbutyl)benzimidazol-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 93015133
(3S)-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93015043
N-(3-methoxypropyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46106619
(3S)-N-(2-methoxyethyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 93015076
N-benzyl-1-[1-(2-methylpropyl)benzimidazol-2-yl]piperidine-3-carboxamide
CID 46106509

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (CID 93016409) is (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is CCCCn1c(N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is KUQGWQNCPOLKOB-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32N4O/c1-3-4-17-29-23-15-9-8-14-22(23)27-25(29)28-16-10-13-21(18-28)24(30)26-19(2)20-11-6-5-7-12-20/h5-9,11-12,14-15,19,21H,3-4,10,13,16-18H2,1-2H3,(H,26,30)/t19-,21-/m0/s1.
What are the key properties of (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 93016409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).