(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride

C28H26Cl4N4O3 — CID 22113047

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride (PubChem CID 22113047) has the molecular formula C28H26Cl4N4O3 and a molecular weight of 608.35 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride
• PubChem CID: 22113047
• Molecular Formula: C28H26Cl4N4O3
• Molecular Weight: 608.35 g/mol
• Exact Mass: 606.08
• IUPAC Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl
• InChI: InChI=1S/C28H24Cl2N4O3.2ClH/c1-18-8-10-20-6-3-7-24(28(20)33-18)37-17-21-22(29)11-12-23(27(21)30)34(2)26(36)16-32-25(35)13-9-19-5-4-14-31-15-19;;/h3-15H,16-17H2,1-2H3,(H,32,35);2*1H/b13-9+
• InChIKey: MUVHTUJUFQLMEW-IGUOPLJTSA-N
• XLogP: 6.46
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.35
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-pyridin-3-ylprop-2-enamide;dihydrochloride?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride (CID 22113047) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride.

What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride?

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride?

The InChIKey is MUVHTUJUFQLMEW-IGUOPLJTSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3.2ClH/c1-18-8-10-20-6-3-7-24(28(20)33-18)37-17-21-22(29)11-12-23(27(21)30)34(2)26(36)16-32-25(35)13-9-19-5-4-14-31-15-19;;/h3-15H,16-17H2,1-2H3,(H,32,35);2*1H/b13-9+;;.

What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride?

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride has a molecular weight of 608.35 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-ylprop-2-enamide;dihydrochloride is sourced from PubChem (CID 22113047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).