3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one

C23H33N3O6 — CID 55915296

IUPAC3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCCOc1cc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H33N3O6/c1-3-32-21-15-18(19(26(29)30)16-20(21)31-2)23(28)25-13-11-24(12-14-25)22(27)10-9-17-7-5-4-6-8-17/h15-17H,3-14H2,1-2H3
InChIKeyGFEBDUASFCZWFC-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.65
Rot. Bonds8

About 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one

3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 55915296) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID55915296
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCCOc1cc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H33N3O6/c1-3-32-21-15-18(19(26(29)30)16-20(21)31-2)23(28)25-13-11-24(12-14-25)22(27)10-9-17-7-5-4-6-8-17/h15-17H,3-14H2,1-2H3
InChIKeyGFEBDUASFCZWFC-UHFFFAOYSA-N
XLogP3.65
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-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

(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one (CID 55915296) is 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one is CCOc1cc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is GFEBDUASFCZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-3-32-21-15-18(19(26(29)30)16-20(21)31-2)23(28)25-13-11-24(12-14-25)22(27)10-9-17-7-5-4-6-8-17/h15-17H,3-14H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 447.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55915296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).