3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C30H32F3N5O — CID 58829132

IUPAC3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIInChI=1S/C30H32F3N5O/c1-4-38(5-2)15-7-14-34-29-35-19-23-16-21(12-13-27(23)37-29)26-17-22(11-10-20(26)3)28(39)36-25-9-6-8-24(18-25)30(31,32)33/h6,8-13,16-19H,4-5,7,14-15H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyVXLFZMTUXGIZHX-UHFFFAOYSA-N
MW535.61 g/mol
LogP7.02
Rot. Bonds10

About 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829132) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID58829132
Molecular FormulaC30H32F3N5O
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC Name3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIInChI=1S/C30H32F3N5O/c1-4-38(5-2)15-7-14-34-29-35-19-23-16-21(12-13-27(23)37-29)26-17-22(11-10-20(26)3)28(39)36-25-9-6-8-24(18-25)30(31,32)33/h6,8-13,16-19H,4-5,7,14-15H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyVXLFZMTUXGIZHX-UHFFFAOYSA-N
XLogP7.02
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829144
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
CID 58830110
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 58829176

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 58829132) is 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VXLFZMTUXGIZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O/c1-4-38(5-2)15-7-14-34-29-35-19-23-16-21(12-13-27(23)37-29)26-17-22(11-10-20(26)3)28(39)36-25-9-6-8-24(18-25)30(31,32)33/h6,8-13,16-19H,4-5,7,14-15H2,1-3H3,(H,36,39)(H,34,35,37).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 535.61 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).