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

C28H30N4O2 — CID 11532590

IUPAC2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C28H30N4O2/c29-27(33)22-11-14-25-26(18-22)31-28(30-25)21-9-12-24(13-10-21)34-17-15-23-8-4-5-16-32(23)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,23H,4-5,8,15-17,19H2,(H2,29,33)(H,30,31)
InChIKeyGEOIJLDTPBVLEQ-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.15
Rot. Bonds8

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

2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11532590) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11532590
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C28H30N4O2/c29-27(33)22-11-14-25-26(18-22)31-28(30-25)21-9-12-24(13-10-21)34-17-15-23-8-4-5-16-32(23)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,23H,4-5,8,15-17,19H2,(H2,29,33)(H,30,31)
InChIKeyGEOIJLDTPBVLEQ-UHFFFAOYSA-N
XLogP5.15
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.15
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-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11532590) is 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCCC4CCCCN4Cc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GEOIJLDTPBVLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c29-27(33)22-11-14-25-26(18-22)31-28(30-25)21-9-12-24(13-10-21)34-17-15-23-8-4-5-16-32(23)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,23H,4-5,8,15-17,19H2,(H2,29,33)(H,30,31).
What are the key properties of 2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-(1-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.15, 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-benzylpiperidin-2-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11532590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).