2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

C21H24N4O4 — CID 9299253

IUPAC2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(N/N=C\c2ccc(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H24N4O4/c1-27-12-6-11-25-20(26)16-7-4-5-8-17(16)23-21(25)24-22-14-15-9-10-18(28-2)19(13-15)29-3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24)/b22-14-
InChIKeyKMVKESWJMXMMSF-HMAPJEAMSA-N
MW396.45 g/mol
LogP2.90
Rot. Bonds9

About 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 9299253) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID9299253
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(N/N=C\c2ccc(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H24N4O4/c1-27-12-6-11-25-20(26)16-7-4-5-8-17(16)23-21(25)24-22-14-15-9-10-18(28-2)19(13-15)29-3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24)/b22-14-
InChIKeyKMVKESWJMXMMSF-HMAPJEAMSA-N
XLogP2.90
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 8984155
3-(3-methoxypropyl)-2-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]quinazolin-4-one
CID 9299099
3-(3-methoxypropyl)-2-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299457
2-[(2Z)-2-[1-(2-methoxy-5-methylphenyl)ethylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299851
3-(3-methoxypropyl)-2-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299243
2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135800428
2-[(2Z)-2-[[5-(2-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299885
3-(3-methoxypropyl)-2-[(2Z)-2-[1-(2,4,6-trimethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 9299763
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
3-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
7-benzyl-8-[(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171363084
3-(3-methoxypropyl)-2-[2-(4-phenylcyclohexylidene)hydrazinyl]quinazolin-4-one
CID 9299535

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 9299253) is 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(N/N=C\c2ccc(OC)c(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is KMVKESWJMXMMSF-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-27-12-6-11-25-20(26)16-7-4-5-8-17(16)23-21(25)24-22-14-15-9-10-18(28-2)19(13-15)29-3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24)/b22-14-.
What are the key properties of 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 396.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 9299253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).