3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide

C32H38F3N5O — CID 143211118

IUPAC3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCC/N=C1/Nc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)cc2C(C)N1
InChIInChI=1S/C32H38F3N5O/c1-6-40(7-2)17-9-16-36-31-37-22(5)26-18-23(14-15-29(26)39-31)25-19-24(13-12-20(25)3)30(41)38-28-11-8-10-27(21(28)4)32(33,34)35/h8,10-15,18-19,22H,6-7,9,16-17H2,1-5H3,(H,38,41)(H2,36,37,39)
InChIKeyLUYXHEWRMZPNEL-UHFFFAOYSA-N
MW565.68 g/mol
LogP7.41
Rot. Bonds9

About 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide

3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 143211118) has the molecular formula C32H38F3N5O and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
PubChem CID143211118
Molecular FormulaC32H38F3N5O
Molecular Weight565.68 g/mol
Exact Mass565.30
IUPAC Name3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCC/N=C1/Nc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)cc2C(C)N1
InChIInChI=1S/C32H38F3N5O/c1-6-40(7-2)17-9-16-36-31-37-22(5)26-18-23(14-15-29(26)39-31)25-19-24(13-12-20(25)3)30(41)38-28-11-8-10-27(21(28)4)32(33,34)35/h8,10-15,18-19,22H,6-7,9,16-17H2,1-5H3,(H,38,41)(H2,36,37,39)
InChIKeyLUYXHEWRMZPNEL-UHFFFAOYSA-N
XLogP7.41
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
CID 58830110
3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 59381869
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
N-[3-[[2-(diethylamino)acetyl]amino]-2,4-dimethylphenyl]-3-(trifluoromethyl)benzamide
CID 91060611
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
4-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526
(2S,4S)-2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 120620558
4-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]butanoic acid
CID 119934823
N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide
CID 162566899

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide (CID 143211118) is 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCC/N=C1/Nc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)cc2C(C)N1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LUYXHEWRMZPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O/c1-6-40(7-2)17-9-16-36-31-37-22(5)26-18-23(14-15-29(26)39-31)25-19-24(13-12-20(25)3)30(41)38-28-11-8-10-27(21(28)4)32(33,34)35/h8,10-15,18-19,22H,6-7,9,16-17H2,1-5H3,(H,38,41)(H2,36,37,39).
What are the key properties of 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 565.68 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 143211118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).