3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C37H40N4O4 — CID 67178096

IUPAC3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCCCN(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C37H40N4O4/c42-36-38-34-17-7-8-18-35(34)41(36)32-19-22-40(23-20-32)37(43)44-24-10-21-39(26-29-11-3-1-4-12-29)27-31-15-9-16-33(25-31)45-28-30-13-5-2-6-14-30/h1-9,11-18,25,32H,10,19-24,26-28H2,(H,38,42)
InChIKeyIELLKEVGHISVJT-UHFFFAOYSA-N
MW604.75 g/mol
LogP6.77
Rot. Bonds12

About 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67178096) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID67178096
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Name3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCCCN(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C37H40N4O4/c42-36-38-34-17-7-8-18-35(34)41(36)32-19-22-40(23-20-32)37(43)44-24-10-21-39(26-29-11-3-1-4-12-29)27-31-15-9-16-33(25-31)45-28-30-13-5-2-6-14-30/h1-9,11-18,25,32H,10,19-24,26-28H2,(H,38,42)
InChIKeyIELLKEVGHISVJT-UHFFFAOYSA-N
XLogP6.77
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67178096) is 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCCN(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is IELLKEVGHISVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c42-36-38-34-17-7-8-18-35(34)41(36)32-19-22-40(23-20-32)37(43)44-24-10-21-39(26-29-11-3-1-4-12-29)27-31-15-9-16-33(25-31)45-28-30-13-5-2-6-14-30/h1-9,11-18,25,32H,10,19-24,26-28H2,(H,38,42).
What are the key properties of 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(3-phenylmethoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67178096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).