1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one

C17H22N4O4 — CID 25333112

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N4O4/c22-16(7-8-18-14-3-1-2-4-15(14)21(24)25)19-9-11-20(12-10-19)17(23)13-5-6-13/h1-4,13,18H,5-12H2
InChIKeyPPYYEHASPBGNNF-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.48
Rot. Bonds6

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 25333112) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID25333112
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N4O4/c22-16(7-8-18-14-3-1-2-4-15(14)21(24)25)19-9-11-20(12-10-19)17(23)13-5-6-13/h1-4,13,18H,5-12H2
InChIKeyPPYYEHASPBGNNF-UHFFFAOYSA-N
XLogP1.48
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.48
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 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-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

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 75398909
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 25333112) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is PPYYEHASPBGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-16(7-8-18-14-3-1-2-4-15(14)21(24)25)19-9-11-20(12-10-19)17(23)13-5-6-13/h1-4,13,18H,5-12H2.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 346.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 25333112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).