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

C29H32N4O3 — CID 11576691

IUPAC2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CN2CCC(CCOc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C29H32N4O3/c1-35-24-7-2-21(3-8-24)19-33-15-12-20(13-16-33)14-17-36-25-9-4-22(5-10-25)29-31-26-11-6-23(28(30)34)18-27(26)32-29/h2-11,18,20H,12-17,19H2,1H3,(H2,30,34)(H,31,32)
InChIKeyQWRQSKJADKREBU-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.02
Rot. Bonds9

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

2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11576691) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11576691
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CN2CCC(CCOc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C29H32N4O3/c1-35-24-7-2-21(3-8-24)19-33-15-12-20(13-16-33)14-17-36-25-9-4-22(5-10-25)29-31-26-11-6-23(28(30)34)18-27(26)32-29/h2-11,18,20H,12-17,19H2,1H3,(H2,30,34)(H,31,32)
InChIKeyQWRQSKJADKREBU-UHFFFAOYSA-N
XLogP5.02
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11576691) is 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(CN2CCC(CCOc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QWRQSKJADKREBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-35-24-7-2-21(3-8-24)19-33-15-12-20(13-16-33)14-17-36-25-9-4-22(5-10-25)29-31-26-11-6-23(28(30)34)18-27(26)32-29/h2-11,18,20H,12-17,19H2,1H3,(H2,30,34)(H,31,32).
What are the key properties of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11576691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).