N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide

C35H31Cl2N3O3 — CID 19603419

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide (PubChem CID 19603419) has the molecular formula C35H31Cl2N3O3 and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide
• PubChem CID: 19603419
• Molecular Formula: C35H31Cl2N3O3
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.17
• IUPAC Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide
• SMILES: CNC(=O)c1ccc(CCc2cccc(C(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)cc1
• InChI: InChI=1S/C35H31Cl2N3O3/c1-22-10-15-25-7-5-9-31(33(25)39-22)43-21-28-29(36)18-19-30(32(28)37)40(3)35(42)27-8-4-6-24(20-27)12-11-23-13-16-26(17-14-23)34(41)38-2/h4-10,13-20H,11-12,21H2,1-3H3,(H,38,41)
• InChIKey: CRQVRAFVEYHMQR-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide?

The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide (CID 19603419) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide?

The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide is CNC(=O)c1ccc(CCc2cccc(C(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)cc1.

What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide?

The InChIKey is CRQVRAFVEYHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O3/c1-22-10-15-25-7-5-9-31(33(25)39-22)43-21-28-29(36)18-19-30(32(28)37)40(3)35(42)27-8-4-6-24(20-27)12-11-23-13-16-26(17-14-23)34(41)38-2/h4-10,13-20H,11-12,21H2,1-3H3,(H,38,41).

What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide?

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide has a molecular weight of 612.56 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[2-[4-(methylcarbamoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 19603419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).