2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C36H38N4O4 — CID 67180745

IUPAC2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C36H38N4O4/c41-35-37-32-16-8-9-17-33(32)40(35)31-20-22-39(36(42)43)30(23-31)19-21-38(24-27-11-3-1-4-12-27)25-29-15-7-10-18-34(29)44-26-28-13-5-2-6-14-28/h1-18,30-31H,19-26H2,(H,37,41)(H,42,43)
InChIKeyKHZCDEQDHDOLLW-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.68
Rot. Bonds11

About 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67180745) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID67180745
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C36H38N4O4/c41-35-37-32-16-8-9-17-33(32)40(35)31-20-22-39(36(42)43)30(23-31)19-21-38(24-27-11-3-1-4-12-27)25-29-15-7-10-18-34(29)44-26-28-13-5-2-6-14-28/h1-18,30-31H,19-26H2,(H,37,41)(H,42,43)
InChIKeyKHZCDEQDHDOLLW-UHFFFAOYSA-N
XLogP6.68
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67180745) is 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccccc1OCc1ccccc1.
What is the InChIKey of 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is KHZCDEQDHDOLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c41-35-37-32-16-8-9-17-33(32)40(35)31-20-22-39(36(42)43)30(23-31)19-21-38(24-27-11-3-1-4-12-27)25-29-15-7-10-18-34(29)44-26-28-13-5-2-6-14-28/h1-18,30-31H,19-26H2,(H,37,41)(H,42,43).
What are the key properties of 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67180745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).