4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide

C23H28N4O4 — CID 155561415

IUPAC4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)15-21(28)25-13-14-26(20(16-25)17-9-5-4-6-10-17)22(29)24-18-11-7-8-12-19(18)27(30)31/h4-12,20H,13-16H2,1-3H3,(H,24,29)
InChIKeyKCCAKTLROAKJBV-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.45
Rot. Bonds4

About 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide

4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 155561415) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID155561415
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)15-21(28)25-13-14-26(20(16-25)17-9-5-4-6-10-17)22(29)24-18-11-7-8-12-19(18)27(30)31/h4-12,20H,13-16H2,1-3H3,(H,24,29)
InChIKeyKCCAKTLROAKJBV-UHFFFAOYSA-N
XLogP4.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
1-N-(4-chlorophenyl)-4-N-(2-methylphenyl)-2-phenylpiperazine-1,4-dicarboxamide
CID 44567848
1-(4-cyclopropyl-2-phenylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 90566675
4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide
CID 127044329
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide
CID 38883974
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
(2R)-2-N-(3-methylbutyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441368
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
(1S,5S)-N-(2-nitrophenyl)-7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 7375073

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide (CID 155561415) is 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide is CC(C)(C)CC(=O)N1CCN(C(=O)Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)C1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is KCCAKTLROAKJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)15-21(28)25-13-14-26(20(16-25)17-9-5-4-6-10-17)22(29)24-18-11-7-8-12-19(18)27(30)31/h4-12,20H,13-16H2,1-3H3,(H,24,29).
What are the key properties of 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 155561415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).