2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide

C28H29ClN4O2 — CID 11712859

IUPAC2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H29ClN4O2/c29-22-9-4-19(5-10-22)18-33-15-2-1-3-23(33)14-16-35-24-11-6-20(7-12-24)28-31-25-13-8-21(27(30)34)17-26(25)32-28/h4-13,17,23H,1-3,14-16,18H2,(H2,30,34)(H,31,32)
InChIKeyOLGDSVAGYXUQFQ-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11712859) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11712859
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H29ClN4O2/c29-22-9-4-19(5-10-22)18-33-15-2-1-3-23(33)14-16-35-24-11-6-20(7-12-24)28-31-25-13-8-21(27(30)34)17-26(25)32-28/h4-13,17,23H,1-3,14-16,18H2,(H2,30,34)(H,31,32)
InChIKeyOLGDSVAGYXUQFQ-UHFFFAOYSA-N
XLogP5.81
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11712859) is 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is OLGDSVAGYXUQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c29-22-9-4-19(5-10-22)18-33-15-2-1-3-23(33)14-16-35-24-11-6-20(7-12-24)28-31-25-13-8-21(27(30)34)17-26(25)32-28/h4-13,17,23H,1-3,14-16,18H2,(H2,30,34)(H,31,32).
What are the key properties of 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).