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

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide (PubChem CID 22112983) has the molecular formula C33H34Cl2N4O4 and a molecular weight of 621.57 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide
PubChem CID	22112983
Molecular Formula	C33H34Cl2N4O4
Molecular Weight	621.57 g/mol
Exact Mass	620.20
IUPAC Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide
SMILES	Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(OCCN(C)C)cc4)c3Cl)c2n1
InChI	InChI=1S/C33H34Cl2N4O4/c1-22-8-12-24-6-5-7-29(33(24)37-22)43-21-26-27(34)15-16-28(32(26)35)39(4)31(41)20-36-30(40)17-11-23-9-13-25(14-10-23)42-19-18-38(2)3/h5-17H,18-21H2,1-4H3,(H,36,40)/b17-11+
InChIKey	SJLRUFVQQBDURB-GZTJUZNOSA-N
XLogP	6.16
TPSA	84.00 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide (CID 22112983) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(OCCN(C)C)cc4)c3Cl)c2n1.

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

The InChIKey is SJLRUFVQQBDURB-GZTJUZNOSA-N. The full InChI is InChI=1S/C33H34Cl2N4O4/c1-22-8-12-24-6-5-7-29(33(24)37-22)43-21-26-27(34)15-16-28(32(26)35)39(4)31(41)20-36-30(40)17-11-23-9-13-25(14-10-23)42-19-18-38(2)3/h5-17H,18-21H2,1-4H3,(H,36,40)/b17-11+.

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide has a molecular weight of 621.57 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 22112983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).