N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide

C25H29N3O4 — CID 29129727

IUPACN-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide
SMILESC=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCCCO)c3)c(=O)c2c1
InChIInChI=1S/C25H29N3O4/c1-17(2)16-32-21-10-11-23-22(15-21)25(31)28(18(3)27-23)20-9-7-8-19(14-20)24(30)26-12-5-4-6-13-29/h7-11,14-15,29H,1,4-6,12-13,16H2,2-3H3,(H,26,30)
InChIKeyWBSNNJRILHMLGM-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.54
Rot. Bonds10

About N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide

N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 29129727) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide
PubChem CID29129727
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide
SMILESC=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCCCO)c3)c(=O)c2c1
InChIInChI=1S/C25H29N3O4/c1-17(2)16-32-21-10-11-23-22(15-21)25(31)28(18(3)27-23)20-9-7-8-19(14-20)24(30)26-12-5-4-6-13-29/h7-11,14-15,29H,1,4-6,12-13,16H2,2-3H3,(H,26,30)
InChIKeyWBSNNJRILHMLGM-UHFFFAOYSA-N
XLogP3.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
3-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 17133083
4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 29135509
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 16812884
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
3-acetamido-N-(4-hydroxybutyl)benzamide
CID 106843063
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide
CID 29128638
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
3-[5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155551978
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(2-methylprop-2-enoxy)benzamide
CID 46985669

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide (CID 29129727) is N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide is C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCCCO)c3)c(=O)c2c1.
What is the InChIKey of N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is WBSNNJRILHMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17(2)16-32-21-10-11-23-22(15-21)25(31)28(18(3)27-23)20-9-7-8-19(14-20)24(30)26-12-5-4-6-13-29/h7-11,14-15,29H,1,4-6,12-13,16H2,2-3H3,(H,26,30).
What are the key properties of N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide?
N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 435.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 29129727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).