(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide

C21H22N4O2 — CID 95044599

IUPAC(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CN1
InChIInChI=1S/C21H22N4O2/c26-20-9-8-17(12-22-20)21(27)23-11-15-4-3-5-16(10-15)13-25-14-24-18-6-1-2-7-19(18)25/h1-7,10,14,17H,8-9,11-13H2,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyPCXYXNXBDQEUOI-QGZVFWFLSA-N
MW362.43 g/mol
LogP2.23
Rot. Bonds5

About (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide

(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 95044599) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide
PubChem CID95044599
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CN1
InChIInChI=1S/C21H22N4O2/c26-20-9-8-17(12-22-20)21(27)23-11-15-4-3-5-16(10-15)13-25-14-24-18-6-1-2-7-19(18)25/h1-7,10,14,17H,8-9,11-13H2,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyPCXYXNXBDQEUOI-QGZVFWFLSA-N
XLogP2.23
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-3-carboxamide
CID 129369123
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014574
N-[(3-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 112728690
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122004444
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
CID 126772299
4-amino-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119862887
N-[2-[[3-(benzimidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 155516452
(2S)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122081440
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119862872
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941556
N-[(6-methyl-3-pyridinyl)methyl]-6-oxopiperidine-3-carboxamide
CID 113223600

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide (CID 95044599) is (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide is O=C1CC[C@@H](C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CN1.
What is the InChIKey of (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is PCXYXNXBDQEUOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-9-8-17(12-22-20)21(27)23-11-15-4-3-5-16(10-15)13-25-14-24-18-6-1-2-7-19(18)25/h1-7,10,14,17H,8-9,11-13H2,(H,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide?
(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 95044599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).