3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

C33H33Cl2N5O4 — CID 70180411

About 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (PubChem CID 70180411) has the molecular formula C33H33Cl2N5O4 and a molecular weight of 634.56 g/mol. Its IUPAC name is 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 70180411
• Molecular Formula: C33H33Cl2N5O4
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.19
• IUPAC Name: 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
• SMILES: CC(=O)N(c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1)N(C)C
• InChI: InChI=1S/C33H33Cl2N5O4/c1-21-9-13-24-7-6-8-29(33(24)37-21)44-20-26-27(34)16-17-28(32(26)35)39(5)31(43)19-36-30(42)18-12-23-10-14-25(15-11-23)40(22(2)41)38(3)4/h6-18H,19-20H2,1-5H3,(H,36,42)
• InChIKey: CAYZIANKMNQSRV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (CID 70180411) is 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is CC(=O)N(c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1)N(C)C.

What is the InChIKey of 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is CAYZIANKMNQSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O4/c1-21-9-13-24-7-6-8-29(33(24)37-21)44-20-26-27(34)16-17-28(32(26)35)39(5)31(43)19-36-30(42)18-12-23-10-14-25(15-11-23)40(22(2)41)38(3)4/h6-18H,19-20H2,1-5H3,(H,36,42).

What are the key properties of 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 634.56 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[acetyl(dimethylamino)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 70180411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).