3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide

C21H27N3O2 — CID 9118962

IUPAC3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCCC2=CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O2/c1-2-3-15-24-21(26)18-12-8-7-11-17(18)19(23-24)20(25)22-14-13-16-9-5-4-6-10-16/h7-9,11-12H,2-6,10,13-15H2,1H3,(H,22,25)
InChIKeyQHBRGETVSDGRME-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.82
Rot. Bonds7

About 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide

3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9118962) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9118962
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCCC2=CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O2/c1-2-3-15-24-21(26)18-12-8-7-11-17(18)19(23-24)20(25)22-14-13-16-9-5-4-6-10-16/h7-9,11-12H,2-6,10,13-15H2,1H3,(H,22,25)
InChIKeyQHBRGETVSDGRME-UHFFFAOYSA-N
XLogP3.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 9120294
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
CID 9463679
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22334057

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide (CID 9118962) is 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)NCCC2=CCCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is QHBRGETVSDGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-15-24-21(26)18-12-8-7-11-17(18)19(23-24)20(25)22-14-13-16-9-5-4-6-10-16/h7-9,11-12H,2-6,10,13-15H2,1H3,(H,22,25).
What are the key properties of 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9118962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).