N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide

C25H32ClN7O — CID 58809146

IUPACN-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H32ClN7O/c1-31(2)13-5-12-27-24-21-6-3-4-7-22(21)29-23(30-24)18-32-14-16-33(17-15-32)25(34)28-20-10-8-19(26)9-11-20/h3-4,6-11H,5,12-18H2,1-2H3,(H,28,34)(H,27,29,30)
InChIKeyDHLYNIDSEOTSPS-UHFFFAOYSA-N
MW482.03 g/mol
LogP4.00
Rot. Bonds8

About N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 58809146) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
PubChem CID58809146
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC NameN-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H32ClN7O/c1-31(2)13-5-12-27-24-21-6-3-4-7-22(21)29-23(30-24)18-32-14-16-33(17-15-32)25(34)28-20-10-8-19(26)9-11-20/h3-4,6-11H,5,12-18H2,1-2H3,(H,28,34)(H,27,29,30)
InChIKeyDHLYNIDSEOTSPS-UHFFFAOYSA-N
XLogP4.00
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809357
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 58809774
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
CID 89386434
CID 89386434
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide (CID 58809146) is N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide is CN(C)CCCNc1nc(CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc12.
What is the InChIKey of N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is DHLYNIDSEOTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-31(2)13-5-12-27-24-21-6-3-4-7-22(21)29-23(30-24)18-32-14-16-33(17-15-32)25(34)28-20-10-8-19(26)9-11-20/h3-4,6-11H,5,12-18H2,1-2H3,(H,28,34)(H,27,29,30).
What are the key properties of N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 58809146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).