(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

C26H34N4O — CID 124816166

IUPAC(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CCNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)c1
InChIInChI=1S/C26H34N4O/c1-19(2)30-24-12-5-4-11-23(24)28-25(30)18-29-15-7-10-22(17-29)26(31)27-14-13-21-9-6-8-20(3)16-21/h4-6,8-9,11-12,16,19,22H,7,10,13-15,17-18H2,1-3H3,(H,27,31)/t22-/m0/s1
InChIKeyRJQYPPOPVJNPBQ-QFIPXVFZSA-N
MW418.59 g/mol
LogP4.50
Rot. Bonds7

About (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 124816166) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID124816166
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CCNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)c1
InChIInChI=1S/C26H34N4O/c1-19(2)30-24-12-5-4-11-23(24)28-25(30)18-29-15-7-10-22(17-29)26(31)27-14-13-21-9-6-8-20(3)16-21/h4-6,8-9,11-12,16,19,22H,7,10,13-15,17-18H2,1-3H3,(H,27,31)/t22-/m0/s1
InChIKeyRJQYPPOPVJNPBQ-QFIPXVFZSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124822913
(3R)-N-(2,4-dimethylphenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124819832
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 124915385
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 124799800
(3R)-N-(2-methylphenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124807222
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide
CID 124822331
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 124819999
(3R)-N-(4-chlorophenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124820017
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124805083
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
CID 124811516
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16975159
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124807103

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (CID 124816166) is (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is Cc1cccc(CCNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)c1.
What is the InChIKey of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is RJQYPPOPVJNPBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O/c1-19(2)30-24-12-5-4-11-23(24)28-25(30)18-29-15-7-10-22(17-29)26(31)27-14-13-21-9-6-8-20(3)16-21/h4-6,8-9,11-12,16,19,22H,7,10,13-15,17-18H2,1-3H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
(3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124816166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).