2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone

C42H39ClN4O2 — CID 123874190

IUPAC2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone
SMILESCc1cccc(C(=O)Cc2cc(N(C)c3cccnc3)ccc2Cl)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cccnc3)c2)c1
InChIInChI=1S/C21H19ClN2O.C21H20N2O/c1-15-5-3-6-16(11-15)21(25)13-17-12-18(8-9-20(17)22)24(2)19-7-4-10-23-14-19;1-16-6-3-8-18(12-16)21(24)14-17-7-4-9-19(13-17)23(2)20-10-5-11-22-15-20/h3-12,14H,13H2,1-2H3;3-13,15H,14H2,1-2H3
InChIKeyQIQARFZAFUHNDJ-UHFFFAOYSA-N
MW667.25 g/mol
LogP9.82
Rot. Bonds10

About 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone

2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone (PubChem CID 123874190) has the molecular formula C42H39ClN4O2 and a molecular weight of 667.25 g/mol. Its IUPAC name is 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone
PubChem CID123874190
Molecular FormulaC42H39ClN4O2
Molecular Weight667.25 g/mol
Exact Mass666.28
IUPAC Name2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone
SMILESCc1cccc(C(=O)Cc2cc(N(C)c3cccnc3)ccc2Cl)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cccnc3)c2)c1
InChIInChI=1S/C21H19ClN2O.C21H20N2O/c1-15-5-3-6-16(11-15)21(25)13-17-12-18(8-9-20(17)22)24(2)19-7-4-10-23-14-19;1-16-6-3-8-18(12-16)21(24)14-17-7-4-9-19(13-17)23(2)20-10-5-11-22-15-20/h3-12,14H,13H2,1-2H3;3-13,15H,14H2,1-2H3
InChIKeyQIQARFZAFUHNDJ-UHFFFAOYSA-N
XLogP9.82
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.25
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone?
The IUPAC name of 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone (CID 123874190) is 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone.
What is the SMILES notation for 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone?
The canonical SMILES for 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone is Cc1cccc(C(=O)Cc2cc(N(C)c3cccnc3)ccc2Cl)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cccnc3)c2)c1.
What is the InChIKey of 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone?
The InChIKey is QIQARFZAFUHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O.C21H20N2O/c1-15-5-3-6-16(11-15)21(25)13-17-12-18(8-9-20(17)22)24(2)19-7-4-10-23-14-19;1-16-6-3-8-18(12-16)21(24)14-17-7-4-9-19(13-17)23(2)20-10-5-11-22-15-20/h3-12,14H,13H2,1-2H3;3-13,15H,14H2,1-2H3.
What are the key properties of 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone?
2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone has a molecular weight of 667.25 g/mol, XLogP of 9.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl(pyridin-3-yl)amino]phenyl]ethanone is sourced from PubChem (CID 123874190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).