N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine

C22H28ClN5 — CID 143396502

IUPACN'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(C)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C22H28ClN5/c1-16-9-10-17(13-19(16)23)14-28(3)15-21-26-20-8-5-4-7-18(20)22(27-21)25-12-6-11-24-2/h4-5,7-10,13,24H,6,11-12,14-15H2,1-3H3,(H,25,26,27)
InChIKeyHJAXFTXBFAPRDG-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.25
Rot. Bonds9

About N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine

N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 143396502) has the molecular formula C22H28ClN5 and a molecular weight of 397.95 g/mol. Its IUPAC name is N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID143396502
Molecular FormulaC22H28ClN5
Molecular Weight397.95 g/mol
Exact Mass397.20
IUPAC NameN'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(C)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C22H28ClN5/c1-16-9-10-17(13-19(16)23)14-28(3)15-21-26-20-8-5-4-7-18(20)22(27-21)25-12-6-11-24-2/h4-5,7-10,13,24H,6,11-12,14-15H2,1-3H3,(H,25,26,27)
InChIKeyHJAXFTXBFAPRDG-UHFFFAOYSA-N
XLogP4.25
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 143396502) is N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(CN(C)Cc2ccc(C)c(Cl)c2)nc2ccccc12.
What is the InChIKey of N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is HJAXFTXBFAPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5/c1-16-9-10-17(13-19(16)23)14-28(3)15-21-26-20-8-5-4-7-18(20)22(27-21)25-12-6-11-24-2/h4-5,7-10,13,24H,6,11-12,14-15H2,1-3H3,(H,25,26,27).
What are the key properties of N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine?
N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 397.95 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 143396502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).