3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide

C23H26N6O — CID 58797483

IUPAC3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)c2cccc(C#N)c2)nc2ccccc12
InChIInChI=1S/C23H26N6O/c1-28(2)13-7-12-25-22-19-10-4-5-11-20(19)26-21(27-22)16-29(3)23(30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14H,7,12-13,16H2,1-3H3,(H,25,26,27)
InChIKeyXVDIWVCIXLQZCY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.14
Rot. Bonds8

About 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide

3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide (PubChem CID 58797483) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
PubChem CID58797483
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)c2cccc(C#N)c2)nc2ccccc12
InChIInChI=1S/C23H26N6O/c1-28(2)13-7-12-25-22-19-10-4-5-11-20(19)26-21(27-22)16-29(3)23(30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14H,7,12-13,16H2,1-3H3,(H,25,26,27)
InChIKeyXVDIWVCIXLQZCY-UHFFFAOYSA-N
XLogP3.14
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
CID 58797439
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide (CID 58797483) is 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide is CN(C)CCCNc1nc(CN(C)C(=O)c2cccc(C#N)c2)nc2ccccc12.
What is the InChIKey of 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is XVDIWVCIXLQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-28(2)13-7-12-25-22-19-10-4-5-11-20(19)26-21(27-22)16-29(3)23(30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14H,7,12-13,16H2,1-3H3,(H,25,26,27).
What are the key properties of 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide?
3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 402.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 58797483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).