N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H22N4O3 — CID 9464930

IUPACN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1cccc(/C(C)=N\NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N4O3/c1-13(2)25-21(27)18-11-6-5-10-17(18)19(24-25)20(26)23-22-14(3)15-8-7-9-16(12-15)28-4/h5-13H,1-4H3,(H,23,26)/b22-14-
InChIKeyPIVAKEOCNHCXEI-HMAPJEAMSA-N
MW378.43 g/mol
LogP3.14
Rot. Bonds5

About N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 9464930) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID9464930
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1cccc(/C(C)=N\NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N4O3/c1-13(2)25-21(27)18-11-6-5-10-17(18)19(24-25)20(26)23-22-14(3)15-8-7-9-16(12-15)28-4/h5-13H,1-4H3,(H,23,26)/b22-14-
InChIKeyPIVAKEOCNHCXEI-HMAPJEAMSA-N
XLogP3.14
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 135811409
N-[(Z)-(3-methyl-1-phenylbutylidene)amino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9465003
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55801632
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464915
N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464953
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-[1-(3-methoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4227241
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 9464930) is N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is COc1cccc(/C(C)=N\NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is PIVAKEOCNHCXEI-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(2)25-21(27)18-11-6-5-10-17(18)19(24-25)20(26)23-22-14(3)15-8-7-9-16(12-15)28-4/h5-13H,1-4H3,(H,23,26)/b22-14-.
What are the key properties of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 9464930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).