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

C31H35N3O4 — CID 42724236

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccccc2)c2ncccc2c1
InChIInChI=1S/C31H35N3O4/c1-22(33-27-20-26(36-2)19-25-13-8-16-32-30(25)27)10-9-17-34(31(35)24-11-6-5-7-12-24)21-23-14-15-28(37-3)29(18-23)38-4/h5-8,11-16,18-20,22,33H,9-10,17,21H2,1-4H3
InChIKeyXHQVSMOYLVJKDP-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.18
Rot. Bonds12

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 42724236) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
PubChem CID42724236
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccccc2)c2ncccc2c1
InChIInChI=1S/C31H35N3O4/c1-22(33-27-20-26(36-2)19-25-13-8-16-32-30(25)27)10-9-17-34(31(35)24-11-6-5-7-12-24)21-23-14-15-28(37-3)29(18-23)38-4/h5-8,11-16,18-20,22,33H,9-10,17,21H2,1-4H3
InChIKeyXHQVSMOYLVJKDP-UHFFFAOYSA-N
XLogP6.18
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 42724236) is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccccc2)c2ncccc2c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The InChIKey is XHQVSMOYLVJKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-22(33-27-20-26(36-2)19-25-13-8-16-32-30(25)27)10-9-17-34(31(35)24-11-6-5-7-12-24)21-23-14-15-28(37-3)29(18-23)38-4/h5-8,11-16,18-20,22,33H,9-10,17,21H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 6.18, 12 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]benzamide is sourced from PubChem (CID 42724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).