2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide

C21H24N4O — CID 95761729

IUPAC2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CCCN(C)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H24N4O/c1-15-22-19-13-16(21(26)23-17-7-6-12-24(2)14-17)10-11-20(19)25(15)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyHIENOVMHPMGFBP-KRWDZBQOSA-N
MW348.45 g/mol
LogP3.16
Rot. Bonds3

About 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide

2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide (PubChem CID 95761729) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide
PubChem CID95761729
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CCCN(C)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H24N4O/c1-15-22-19-13-16(21(26)23-17-7-6-12-24(2)14-17)10-11-20(19)25(15)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyHIENOVMHPMGFBP-KRWDZBQOSA-N
XLogP3.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide (CID 95761729) is 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)N[C@H]3CCCN(C)C3)ccc2n1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide?
The InChIKey is HIENOVMHPMGFBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-22-19-13-16(21(26)23-17-7-6-12-24(2)14-17)10-11-20(19)25(15)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide?
2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 95761729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).