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

C27H28N4O2 — CID 67073354

IUPAC2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCN(c5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C27H28N4O2/c28-26(32)21-8-11-24-25(18-21)30-27(29-24)20-6-9-23(10-7-20)33-17-14-19-12-15-31(16-13-19)22-4-2-1-3-5-22/h1-11,18-19H,12-17H2,(H2,28,32)(H,29,30)
InChIKeyUDWIUPATFQSYGC-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.01
Rot. Bonds7

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

2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 67073354) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID67073354
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCN(c5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C27H28N4O2/c28-26(32)21-8-11-24-25(18-21)30-27(29-24)20-6-9-23(10-7-20)33-17-14-19-12-15-31(16-13-19)22-4-2-1-3-5-22/h1-11,18-19H,12-17H2,(H2,28,32)(H,29,30)
InChIKeyUDWIUPATFQSYGC-UHFFFAOYSA-N
XLogP5.01
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.01
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-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 67073354) is 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCCC4CCN(c5ccccc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is UDWIUPATFQSYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c28-26(32)21-8-11-24-25(18-21)30-27(29-24)20-6-9-23(10-7-20)33-17-14-19-12-15-31(16-13-19)22-4-2-1-3-5-22/h1-11,18-19H,12-17H2,(H2,28,32)(H,29,30).
What are the key properties of 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67073354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).