2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one

C16H23N3O2 — CID 136818965

IUPAC2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)COCCCNCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H23N3O2/c1-12(2)11-21-9-5-8-17-10-15-18-14-7-4-3-6-13(14)16(20)19-15/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,18,19,20)
InChIKeyWLTCOOPSUHSVJU-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.08
Rot. Bonds8

About 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one

2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one (PubChem CID 136818965) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
PubChem CID136818965
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)COCCCNCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H23N3O2/c1-12(2)11-21-9-5-8-17-10-15-18-14-7-4-3-6-13(14)16(20)19-15/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,18,19,20)
InChIKeyWLTCOOPSUHSVJU-UHFFFAOYSA-N
XLogP2.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136786638
2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136931896
N-(1H-benzimidazol-2-ylmethyl)-3-methoxypropan-1-amine
CID 83961851
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
N-[(2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681841
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
[1-fluoro-2-(4-oxo-3H-quinazolin-2-yl)ethyl] formate
CID 175264938
2-[[(4-methyloxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 136984258
N-[(4-oxo-3H-quinazolin-2-yl)methyl]butane-1-sulfonamide
CID 137210253
2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136762570
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one (CID 136818965) is 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one is CC(C)COCCCNCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is WLTCOOPSUHSVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)11-21-9-5-8-17-10-15-18-14-7-4-3-6-13(14)16(20)19-15/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one?
2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 289.38 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136818965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).