2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide

C20H26ClN5O3 — CID 38517289

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H26ClN5O3/c1-23(20(15-22)7-3-2-4-8-20)19(27)14-24-9-11-25(12-10-24)17-6-5-16(21)13-18(17)26(28)29/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyKHFNYEJZTOAECY-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 38517289) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID38517289
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H26ClN5O3/c1-23(20(15-22)7-3-2-4-8-20)19(27)14-24-9-11-25(12-10-24)17-6-5-16(21)13-18(17)26(28)29/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyKHFNYEJZTOAECY-UHFFFAOYSA-N
XLogP3.06
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.06
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 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide 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

N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 38063405
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 38516495
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55462141
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 26601477
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 38517289) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide is CN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is KHFNYEJZTOAECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-23(20(15-22)7-3-2-4-8-20)19(27)14-24-9-11-25(12-10-24)17-6-5-16(21)13-18(17)26(28)29/h5-6,13H,2-4,7-12,14H2,1H3.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 419.91 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 38517289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).