N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H21ClN4O2 — CID 9464953

IUPACN-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c1-4-18(14-9-11-15(22)12-10-14)23-24-20(27)19-16-7-5-6-8-17(16)21(28)26(25-19)13(2)3/h5-13H,4H2,1-3H3,(H,24,27)/b23-18-
InChIKeyMCTONNAPHTVXKK-NKFKGCMQSA-N
MW396.88 g/mol
LogP4.17
Rot. Bonds5

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

N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 9464953) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID9464953
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c1-4-18(14-9-11-15(22)12-10-14)23-24-20(27)19-16-7-5-6-8-17(16)21(28)26(25-19)13(2)3/h5-13H,4H2,1-3H3,(H,24,27)/b23-18-
InChIKeyMCTONNAPHTVXKK-NKFKGCMQSA-N
XLogP4.17
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(3-methyl-1-phenylbutylidene)amino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9465003
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725863
N-[(Z)-(3-chlorophenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464884
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464930
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
CID 46551291
4-oxo-3-propan-2-yl-N-[(Z)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
CID 9464908
N-[1-(4-chlorophenyl)propylideneamino]-2-hydroxybenzamide
CID 4608756
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
4-oxo-3-propan-2-yl-N-[(Z)-pyridin-2-ylmethylideneamino]phthalazine-1-carboxamide
CID 9464783

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 9464953) is N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC/C(=N/NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is MCTONNAPHTVXKK-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-18(14-9-11-15(22)12-10-14)23-24-20(27)19-16-7-5-6-8-17(16)21(28)26(25-19)13(2)3/h5-13H,4H2,1-3H3,(H,24,27)/b23-18-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)propylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 9464953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).