N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide

C26H34N4O4 — CID 22458136

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-34-25-10-6-5-9-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-7-3-2-4-8-21)22-11-13-23(14-12-22)30(32)33/h5-6,9-14,21H,2-4,7-8,15-20H2,1H3
InChIKeyDKHWWNTVIMCSTD-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.34
Rot. Bonds8

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide (PubChem CID 22458136) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide
PubChem CID22458136
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-34-25-10-6-5-9-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-7-3-2-4-8-21)22-11-13-23(14-12-22)30(32)33/h5-6,9-14,21H,2-4,7-8,15-20H2,1H3
InChIKeyDKHWWNTVIMCSTD-UHFFFAOYSA-N
XLogP4.34
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.34
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'}

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 22458201
N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 10325198
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylcyclohexanecarboxamide
CID 139835093
N-[2-[4-[1-(cyclohexanecarbonyl)indol-4-yl]piperazin-1-yl]ethyl]-N-(2-methoxyphenyl)cyclohexanecarboxamide
CID 22458175
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 10623523
N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 70145702
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 11798444
[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite
CID 10344749
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-4-ylcyclohexanecarboxamide
CID 174294510
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 42725326
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide (CID 22458136) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide is COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide?
The InChIKey is DKHWWNTVIMCSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-34-25-10-6-5-9-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-7-3-2-4-8-21)22-11-13-23(14-12-22)30(32)33/h5-6,9-14,21H,2-4,7-8,15-20H2,1H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide has a molecular weight of 466.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide is sourced from PubChem (CID 22458136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).