(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

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-pyridin-3-ylprop-2-enamide;dihydrochloride
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl
InChIInChI=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+;;
InChIKeyMUVHTUJUFQLMEW-IGUOPLJTSA-N
MW608.35 g/mol
LogP6.46
Rot. Bonds8

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 CID22113047
Molecular FormulaC28H26Cl4N4O3
Molecular Weight608.35 g/mol
Exact Mass606.08
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
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl
InChIInChI=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+;;
InChIKeyMUVHTUJUFQLMEW-IGUOPLJTSA-N
XLogP6.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.35
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).