1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

C25H33N5O3 — CID 58576544

IUPAC1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1cc(NC2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H33N5O3/c1-20-19-22(7-8-24(20)30(32)33)26-21-9-13-29(14-10-21)25(31)11-12-27-15-17-28(18-16-27)23-5-3-2-4-6-23/h2-8,19,21,26H,9-18H2,1H3
InChIKeyZFOVMMCDOUBGBN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 58576544) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID58576544
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1cc(NC2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H33N5O3/c1-20-19-22(7-8-24(20)30(32)33)26-21-9-13-29(14-10-21)25(31)11-12-27-15-17-28(18-16-27)23-5-3-2-4-6-23/h2-8,19,21,26H,9-18H2,1H3
InChIKeyZFOVMMCDOUBGBN-UHFFFAOYSA-N
XLogP3.52
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)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

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58576248
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162561759
1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one
CID 163612558
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
CID 158539357
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 70845327
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
CID 162249968
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (CID 58576544) is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is Cc1cc(NC2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is ZFOVMMCDOUBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-20-19-22(7-8-24(20)30(32)33)26-21-9-13-29(14-10-21)25(31)11-12-27-15-17-28(18-16-27)23-5-3-2-4-6-23/h2-8,19,21,26H,9-18H2,1H3.
What are the key properties of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 451.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 58576544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).