2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one

C17H24N4O4 — CID 119799635

IUPAC2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N4O4/c1-3-12(2)15(18)17(23)20-10-8-19(9-11-20)16(22)13-4-6-14(7-5-13)21(24)25/h4-7,12,15H,3,8-11,18H2,1-2H3
InChIKeyHZPZGRAMMSPPBM-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.25
Rot. Bonds5

About 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one

2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 119799635) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
PubChem CID119799635
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N4O4/c1-3-12(2)15(18)17(23)20-10-8-19(9-11-20)16(22)13-4-6-14(7-5-13)21(24)25/h4-7,12,15H,3,8-11,18H2,1-2H3
InChIKeyHZPZGRAMMSPPBM-UHFFFAOYSA-N
XLogP1.25
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
2-amino-3-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pentanamide
CID 119861312

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one (CID 119799635) is 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one is CCC(C)C(N)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?
The InChIKey is HZPZGRAMMSPPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-3-12(2)15(18)17(23)20-10-8-19(9-11-20)16(22)13-4-6-14(7-5-13)21(24)25/h4-7,12,15H,3,8-11,18H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 348.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 119799635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).