N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride

C30H28Cl3N3O3 — CID 70180718

About N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride

N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride (PubChem CID 70180718) has the molecular formula C30H28Cl3N3O3 and a molecular weight of 584.93 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
• PubChem CID: 70180718
• Molecular Formula: C30H28Cl3N3O3
• Molecular Weight: 584.93 g/mol
• Exact Mass: 583.12
• IUPAC Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
• SMILES: Cc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
• InChI: InChI=1S/C30H27Cl2N3O3.ClH/c1-19-7-10-21(11-8-19)12-16-27(36)33-17-28(37)35(3)25-15-14-24(31)23(29(25)32)18-38-26-6-4-5-22-13-9-20(2)34-30(22)26;/h4-16H,17-18H2,1-3H3,(H,33,36);1H
• InChIKey: QDOCEYFQWAOPDX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride (CID 70180718) is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride is Cc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl.

What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The InChIKey is QDOCEYFQWAOPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3.ClH/c1-19-7-10-21(11-8-19)12-16-27(36)33-17-28(37)35(3)25-15-14-24(31)23(29(25)32)18-38-26-6-4-5-22-13-9-20(2)34-30(22)26;/h4-16H,17-18H2,1-3H3,(H,33,36);1H.

What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride has a molecular weight of 584.93 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 70180718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).