6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol

C36H39Cl2FN4O — CID 169233872

IUPAC6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
SMILESC=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2ccc(F)c(Cl)c2Cl)n1)c1ccc(/N=C(\C)CC)c(C)c1
InChIInChI=1S/C36H39Cl2FN4O/c1-7-23(4)42-31-16-13-26(17-21(31)2)24(5)41-20-29(25-11-9-8-10-12-25)32-18-28(22(3)19-40-6)36(44)35(43-32)27-14-15-30(39)34(38)33(27)37/h8-18,22,29,40-41,44H,5,7,19-20H2,1-4,6H3/b42-23+
InChIKeyQHJPKKNARJZRIS-SNDAAJCPSA-N
MW633.64 g/mol
LogP9.43
Rot. Bonds12

About 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol

6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol (PubChem CID 169233872) has the molecular formula C36H39Cl2FN4O and a molecular weight of 633.64 g/mol. Its IUPAC name is 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
PubChem CID169233872
Molecular FormulaC36H39Cl2FN4O
Molecular Weight633.64 g/mol
Exact Mass632.25
IUPAC Name6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
SMILESC=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2ccc(F)c(Cl)c2Cl)n1)c1ccc(/N=C(\C)CC)c(C)c1
InChIInChI=1S/C36H39Cl2FN4O/c1-7-23(4)42-31-16-13-26(17-21(31)2)24(5)41-20-29(25-11-9-8-10-12-25)32-18-28(22(3)19-40-6)36(44)35(43-32)27-14-15-30(39)34(38)33(27)37/h8-18,22,29,40-41,44H,5,7,19-20H2,1-4,6H3/b42-23+
InChIKeyQHJPKKNARJZRIS-SNDAAJCPSA-N
XLogP9.43
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol with MolForge

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Related Compounds

6-[2-[1-[4-Amino-3-(3-fluoropropyliminomethyl)-5-methoxyphenyl]ethenylamino]-1-(3-fluorophenyl)ethyl]-2-(2,3-dichloro-4-methylphenyl)-4-[[ethyl(methyl)amino]methyl]pyridin-3-ol
CID 169234208
2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol
CID 176545510
2-(2,3-Dichloro-4-fluorophenyl)-4-[ethyl(methyl)amino]-6-[1-(methylamino)pentan-2-yl]pyridin-3-ol
CID 172357996
2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine
CID 169234028
2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol
CID 169234241

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol?
The IUPAC name of 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol (CID 169233872) is 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol.
What is the SMILES notation for 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol?
The canonical SMILES for 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol is C=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2ccc(F)c(Cl)c2Cl)n1)c1ccc(/N=C(\C)CC)c(C)c1.
What is the InChIKey of 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol?
The InChIKey is QHJPKKNARJZRIS-SNDAAJCPSA-N. The full InChI is InChI=1S/C36H39Cl2FN4O/c1-7-23(4)42-31-16-13-26(17-21(31)2)24(5)41-20-29(25-11-9-8-10-12-25)32-18-28(22(3)19-40-6)36(44)35(43-32)27-14-15-30(39)34(38)33(27)37/h8-18,22,29,40-41,44H,5,7,19-20H2,1-4,6H3/b42-23+.
What are the key properties of 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol?
6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol has a molecular weight of 633.64 g/mol, XLogP of 9.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-(butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol is sourced from PubChem (CID 169233872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).