2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

C22H26N4O3 — CID 135839960

IUPAC2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCC/C(=N\Nc1nc2ccccc2c(=O)n1CCCOC)c1cc(C)ccc1O
InChIInChI=1S/C22H26N4O3/c1-4-18(17-14-15(2)10-11-20(17)27)24-25-22-23-19-9-6-5-8-16(19)21(28)26(22)12-7-13-29-3/h5-6,8-11,14,27H,4,7,12-13H2,1-3H3,(H,23,25)/b24-18+
InChIKeyHLJPCABTBJPYTL-HKOYGPOVSA-N
MW394.48 g/mol
LogP3.67
Rot. Bonds8

About 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 135839960) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID135839960
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCC/C(=N\Nc1nc2ccccc2c(=O)n1CCCOC)c1cc(C)ccc1O
InChIInChI=1S/C22H26N4O3/c1-4-18(17-14-15(2)10-11-20(17)27)24-25-22-23-19-9-6-5-8-16(19)21(28)26(22)12-7-13-29-3/h5-6,8-11,14,27H,4,7,12-13H2,1-3H3,(H,23,25)/b24-18+
InChIKeyHLJPCABTBJPYTL-HKOYGPOVSA-N
XLogP3.67
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[1-(2-methoxy-5-methylphenyl)ethylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299851
3-(3-methoxypropyl)-2-[(2Z)-2-[1-(2,4,6-trimethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 9299763
3-(3-methoxypropyl)-2-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]quinazolin-4-one
CID 9299099
2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135800428
3-ethyl-2-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]quinazolin-4-one
CID 8983430
3-(3-methoxypropyl)-2-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299457
2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299253
3-(3-methoxypropyl)-2-[2-(4-phenylcyclohexylidene)hydrazinyl]quinazolin-4-one
CID 9299535
3-(3-methoxypropyl)-2-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299243
2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 8984479
2-[(2Z)-2-[[5-(2-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299885
2-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983579

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 135839960) is 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is CC/C(=N\Nc1nc2ccccc2c(=O)n1CCCOC)c1cc(C)ccc1O.
What is the InChIKey of 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is HLJPCABTBJPYTL-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-18(17-14-15(2)10-11-20(17)27)24-25-22-23-19-9-6-5-8-16(19)21(28)26(22)12-7-13-29-3/h5-6,8-11,14,27H,4,7,12-13H2,1-3H3,(H,23,25)/b24-18+.
What are the key properties of 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 135839960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).