[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone

C29H30N2O — CID 130193518

IUPAC[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone
SMILESCC1=C(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccccc4C)cc3)cc2)C=CCC1
InChIInChI=1S/C29H30N2O/c1-21-9-5-7-11-27(21)30(3)25-17-13-23(14-18-25)29(32)24-15-19-26(20-16-24)31(4)28-12-8-6-10-22(28)2/h5,7-9,11-20H,6,10H2,1-4H3
InChIKeyRVOHUTGMTMXGDS-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.05
Rot. Bonds6

About [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone

[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone (PubChem CID 130193518) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone
PubChem CID130193518
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone
SMILESCC1=C(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccccc4C)cc3)cc2)C=CCC1
InChIInChI=1S/C29H30N2O/c1-21-9-5-7-11-27(21)30(3)25-17-13-23(14-18-25)29(32)24-15-19-26(20-16-24)31(4)28-12-8-6-10-22(28)2/h5,7-9,11-20H,6,10H2,1-4H3
InChIKeyRVOHUTGMTMXGDS-UHFFFAOYSA-N
XLogP7.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone with MolForge

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Related Compounds

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[4-(dimethylamino)phenyl]-phenylmethanone
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4-(N,2-dimethylanilino)-2-fluorobenzoic acid
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[3-chloro-4-(N-methylanilino)phenyl]-phenylmethanone
CID 162398162
[3-(dimethylamino)-4-methylphenyl]-phenylmethanone;ethane
CID 91033901
2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline
CID 142355939
N,2-dimethyl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 142481987
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
3,4-dihydroxy-N-methyl-N-(2-methylphenyl)benzamide
CID 107728489
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
N-methyl-N-(2-methylphenyl)carbamate
CID 21115000

Frequently Asked Questions

What is the IUPAC name of [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone?
The IUPAC name of [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone (CID 130193518) is [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone.
What is the SMILES notation for [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone?
The canonical SMILES for [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone is CC1=C(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccccc4C)cc3)cc2)C=CCC1.
What is the InChIKey of [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone?
The InChIKey is RVOHUTGMTMXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-21-9-5-7-11-27(21)30(3)25-17-13-23(14-18-25)29(32)24-15-19-26(20-16-24)31(4)28-12-8-6-10-22(28)2/h5,7-9,11-20H,6,10H2,1-4H3.
What are the key properties of [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone?
[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone has a molecular weight of 422.57 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone is sourced from PubChem (CID 130193518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).