N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide

C36H45N3O4 — CID 42724251

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C36H45N3O4/c1-6-7-8-12-27-14-17-29(18-15-27)36(40)39(25-28-16-19-33(42-4)34(22-28)43-5)21-10-11-26(2)38-32-24-31(41-3)23-30-13-9-20-37-35(30)32/h9,13-20,22-24,26,38H,6-8,10-12,21,25H2,1-5H3
InChIKeyHTDMYIUWWSABNW-UHFFFAOYSA-N
MW583.77 g/mol
LogP7.92
Rot. Bonds16

About N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide (PubChem CID 42724251) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide
PubChem CID42724251
Molecular FormulaC36H45N3O4
Molecular Weight583.77 g/mol
Exact Mass583.34
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C36H45N3O4/c1-6-7-8-12-27-14-17-29(18-15-27)36(40)39(25-28-16-19-33(42-4)34(22-28)43-5)21-10-11-26(2)38-32-24-31(41-3)23-30-13-9-20-37-35(30)32/h9,13-20,22-24,26,38H,6-8,10-12,21,25H2,1-5H3
InChIKeyHTDMYIUWWSABNW-UHFFFAOYSA-N
XLogP7.92
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide (CID 42724251) is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide?
The InChIKey is HTDMYIUWWSABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-6-7-8-12-27-14-17-29(18-15-27)36(40)39(25-28-16-19-33(42-4)34(22-28)43-5)21-10-11-26(2)38-32-24-31(41-3)23-30-13-9-20-37-35(30)32/h9,13-20,22-24,26,38H,6-8,10-12,21,25H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide has a molecular weight of 583.77 g/mol, XLogP of 7.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-pentylbenzamide is sourced from PubChem (CID 42724251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).