N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide

C21H30N4O4 — CID 86960597

IUPACN-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide
SMILESCCc1ccc(NC(=O)C(=O)N2CCN(C3CCC(C)CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O4/c1-3-16-6-7-17(14-19(16)25(28)29)22-20(26)21(27)24-12-10-23(11-13-24)18-8-4-15(2)5-9-18/h6-7,14-15,18H,3-5,8-13H2,1-2H3,(H,22,26)
InChIKeyQUAYDAJAPSDPEI-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.82
Rot. Bonds4

About N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide

N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 86960597) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID86960597
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide
SMILESCCc1ccc(NC(=O)C(=O)N2CCN(C3CCC(C)CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O4/c1-3-16-6-7-17(14-19(16)25(28)29)22-20(26)21(27)24-12-10-23(11-13-24)18-8-4-15(2)5-9-18/h6-7,14-15,18H,3-5,8-13H2,1-2H3,(H,22,26)
InChIKeyQUAYDAJAPSDPEI-UHFFFAOYSA-N
XLogP2.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide
CID 86997119
N-(4-ethyl-3-nitrophenyl)-N'-(1-methylpyrazol-4-yl)oxamide
CID 87044112
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
CID 75376309
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
N-(4-methyl-3-nitrophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43145018
N-(2,6-dimethylcyclohexyl)-4-ethyl-3-nitroaniline
CID 43733137
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
N-(4-ethyl-3-nitrophenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 30870970
(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide
CID 81124426
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide (CID 86960597) is N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide is CCc1ccc(NC(=O)C(=O)N2CCN(C3CCC(C)CC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is QUAYDAJAPSDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-3-16-6-7-17(14-19(16)25(28)29)22-20(26)21(27)24-12-10-23(11-13-24)18-8-4-15(2)5-9-18/h6-7,14-15,18H,3-5,8-13H2,1-2H3,(H,22,26).
What are the key properties of N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide?
N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 402.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 86960597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).