3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide

C30H29Cl2N5O4 — CID 22113120

About 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 22113120) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 22113120
• Molecular Formula: C30H29Cl2N5O4
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.16
• IUPAC Name: 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)c2n1
• InChI: InChI=1S/C30H29Cl2N5O4/c1-18-11-12-19-7-6-10-25(28(19)34-18)41-17-22-23(31)13-14-24(27(22)32)37(4)26(38)16-33-30(40)35-21-9-5-8-20(15-21)29(39)36(2)3/h5-15H,16-17H2,1-4H3,(H2,33,35,40)
• InChIKey: VJPGNTSQIOBSQH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide (CID 22113120) is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)c2n1.

What is the InChIKey of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is VJPGNTSQIOBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-18-11-12-19-7-6-10-25(28(19)34-18)41-17-22-23(31)13-14-24(27(22)32)37(4)26(38)16-33-30(40)35-21-9-5-8-20(15-21)29(39)36(2)3/h5-15H,16-17H2,1-4H3,(H2,33,35,40).

What are the key properties of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide?

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 594.50 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 22113120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).