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

C17H23N3O2 — CID 137265029

IUPAC2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCC2CCCCC2O)nc2ccccc12
InChIInChI=1S/C17H23N3O2/c21-15-10-4-1-6-12(15)7-5-11-18-17-19-14-9-3-2-8-13(14)16(22)20-17/h2-3,8-9,12,15,21H,1,4-7,10-11H2,(H2,18,19,20,22)
InChIKeyVRGWLUPHZGBJIF-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.67
Rot. Bonds5

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

2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one (PubChem CID 137265029) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one
PubChem CID137265029
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCC2CCCCC2O)nc2ccccc12
InChIInChI=1S/C17H23N3O2/c21-15-10-4-1-6-12(15)7-5-11-18-17-19-14-9-3-2-8-13(14)16(22)20-17/h2-3,8-9,12,15,21H,1,4-7,10-11H2,(H2,18,19,20,22)
InChIKeyVRGWLUPHZGBJIF-UHFFFAOYSA-N
XLogP2.67
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(propylamino)-3H-quinazolin-4-one
CID 135439661
2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
CID 133385042
2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one
CID 136764296
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057
2-(5-methoxypentylamino)-3H-quinazolin-4-one
CID 137264454
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444
2-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 137257492
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
2-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-3H-quinazolin-4-one
CID 137266334
2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylamino)-3H-quinazolin-4-one
CID 154836886
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one (CID 137265029) is 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCCCC2CCCCC2O)nc2ccccc12.
What is the InChIKey of 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one?
The InChIKey is VRGWLUPHZGBJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-15-10-4-1-6-12(15)7-5-11-18-17-19-14-9-3-2-8-13(14)16(22)20-17/h2-3,8-9,12,15,21H,1,4-7,10-11H2,(H2,18,19,20,22).
What are the key properties of 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one?
2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137265029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).