2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

C36H40N4O4 — CID 42659008

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C36H40N4O4/c1-43-30-14-15-32(34(25-30)44-2)39-36(42)38-29-13-16-33(31(24-29)35(41)37-20-17-26-9-5-3-6-10-26)40-21-18-28(19-22-40)23-27-11-7-4-8-12-27/h3-16,24-25,28H,17-23H2,1-2H3,(H,37,41)(H2,38,39,42)
InChIKeyOVDNEQHLJQNKDT-UHFFFAOYSA-N
MW592.74 g/mol
LogP6.78
Rot. Bonds11

About 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 42659008) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
PubChem CID42659008
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C36H40N4O4/c1-43-30-14-15-32(34(25-30)44-2)39-36(42)38-29-13-16-33(31(24-29)35(41)37-20-17-26-9-5-3-6-10-26)40-21-18-28(19-22-40)23-27-11-7-4-8-12-27/h3-16,24-25,28H,17-23H2,1-2H3,(H,37,41)(H2,38,39,42)
InChIKeyOVDNEQHLJQNKDT-UHFFFAOYSA-N
XLogP6.78
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (CID 42659008) is 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is COc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is OVDNEQHLJQNKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-43-30-14-15-32(34(25-30)44-2)39-36(42)38-29-13-16-33(31(24-29)35(41)37-20-17-26-9-5-3-6-10-26)40-21-18-28(19-22-40)23-27-11-7-4-8-12-27/h3-16,24-25,28H,17-23H2,1-2H3,(H,37,41)(H2,38,39,42).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 592.74 g/mol, XLogP of 6.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42659008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).