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

C28H28Cl2N4O2 — CID 11649348

IUPAC2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H28Cl2N4O2/c29-23-10-4-18(15-24(23)30)17-34-13-2-1-3-21(34)12-14-36-22-8-5-19(6-9-22)28-32-25-11-7-20(27(31)35)16-26(25)33-28/h4-11,15-16,21H,1-3,12-14,17H2,(H2,31,35)(H,32,33)
InChIKeyXOWKMVCDZXOXHR-UHFFFAOYSA-N
MW523.46 g/mol
LogP6.46
Rot. Bonds8

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

2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11649348) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11649348
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H28Cl2N4O2/c29-23-10-4-18(15-24(23)30)17-34-13-2-1-3-21(34)12-14-36-22-8-5-19(6-9-22)28-32-25-11-7-20(27(31)35)16-26(25)33-28/h4-11,15-16,21H,1-3,12-14,17H2,(H2,31,35)(H,32,33)
InChIKeyXOWKMVCDZXOXHR-UHFFFAOYSA-N
XLogP6.46
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.46
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-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11649348) is 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is XOWKMVCDZXOXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c29-23-10-4-18(15-24(23)30)17-34-13-2-1-3-21(34)12-14-36-22-8-5-19(6-9-22)28-32-25-11-7-20(27(31)35)16-26(25)33-28/h4-11,15-16,21H,1-3,12-14,17H2,(H2,31,35)(H,32,33).
What are the key properties of 2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-[1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 523.46 g/mol, XLogP of 6.46, 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-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).