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

C29H32N4O3 — CID 11576690

IUPAC2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CN2CCCCC2CCOc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3/c1-35-24-10-5-20(6-11-24)19-33-16-3-2-4-23(33)15-17-36-25-12-7-21(8-13-25)29-31-26-14-9-22(28(30)34)18-27(26)32-29/h5-14,18,23H,2-4,15-17,19H2,1H3,(H2,30,34)(H,31,32)
InChIKeySCJZQQQHAFLNNH-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.16
Rot. Bonds9

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

2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11576690) 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-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11576690
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CN2CCCCC2CCOc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3/c1-35-24-10-5-20(6-11-24)19-33-16-3-2-4-23(33)15-17-36-25-12-7-21(8-13-25)29-31-26-14-9-22(28(30)34)18-27(26)32-29/h5-14,18,23H,2-4,15-17,19H2,1H3,(H2,30,34)(H,31,32)
InChIKeySCJZQQQHAFLNNH-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11576690) is 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(CN2CCCCC2CCOc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is SCJZQQQHAFLNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-35-24-10-5-20(6-11-24)19-33-16-3-2-4-23(33)15-17-36-25-12-7-21(8-13-25)29-31-26-14-9-22(28(30)34)18-27(26)32-29/h5-14,18,23H,2-4,15-17,19H2,1H3,(H2,30,34)(H,31,32).
What are the key properties of 2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[2-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.16, 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-2-yl]ethoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11576690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).