3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide

C22H20N4O2 — CID 9175091

IUPAC3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
SMILESCC1=C/C(=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H20N4O2/c1-15-11-12-17(13-15)23-24-21(27)20-18-9-5-6-10-19(18)22(28)26(25-20)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,24,27)/b23-17+
InChIKeyHDLJBWDHRBJTGN-HAVVHWLPSA-N
MW372.43 g/mol
LogP3.27
Rot. Bonds4

About 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide (PubChem CID 9175091) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
PubChem CID9175091
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
SMILESCC1=C/C(=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H20N4O2/c1-15-11-12-17(13-15)23-24-21(27)20-18-9-5-6-10-19(18)22(28)26(25-20)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,24,27)/b23-17+
InChIKeyHDLJBWDHRBJTGN-HAVVHWLPSA-N
XLogP3.27
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.27
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

3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide (CID 9175091) is 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide is CC1=C/C(=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is HDLJBWDHRBJTGN-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-11-12-17(13-15)23-24-21(27)20-18-9-5-6-10-19(18)22(28)26(25-20)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,24,27)/b23-17+.
What are the key properties of 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9175091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).