N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine

C22H28N4O2S — CID 177378367

IUPACN',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C22H28N4O2S/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)17-11-13-18(14-12-17)29(3,27)28/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)
InChIKeyOJQNPHDJSYUOEJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.84
Rot. Bonds9

About N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine

N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine (PubChem CID 177378367) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine
PubChem CID177378367
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C22H28N4O2S/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)17-11-13-18(14-12-17)29(3,27)28/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)
InChIKeyOJQNPHDJSYUOEJ-UHFFFAOYSA-N
XLogP3.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-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',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine (CID 177378367) is N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12.
What is the InChIKey of N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is OJQNPHDJSYUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)17-11-13-18(14-12-17)29(3,27)28/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25).
What are the key properties of N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine?
N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 412.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-(4-methylsulfonylphenyl)quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 177378367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).