2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid

C16H22N2O5 — CID 119137649

IUPAC2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCCCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,15(20)21)11-14(19)17-10-4-3-5-12-6-8-13(9-7-12)18(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJNJGUFHIJRATJH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.53
Rot. Bonds9

About 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid (PubChem CID 119137649) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
PubChem CID119137649
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCCCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,15(20)21)11-14(19)17-10-4-3-5-12-6-8-13(9-7-12)18(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJNJGUFHIJRATJH-UHFFFAOYSA-N
XLogP2.53
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid (CID 119137649) is 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid is CC(C)(CC(=O)NCCCCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid?
The InChIKey is JNJGUFHIJRATJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,15(20)21)11-14(19)17-10-4-3-5-12-6-8-13(9-7-12)18(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid is sourced from PubChem (CID 119137649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).