4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide

C17H25N3O4 — CID 51255159

IUPAC4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-3-6-14(7-4-12)19-17(21)13-5-8-15(18-9-10-24-2)16(11-13)20(22)23/h5,8,11-12,14,18H,3-4,6-7,9-10H2,1-2H3,(H,19,21)
InChIKeyJBBSXTDQBYKXHP-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.96
Rot. Bonds7

About 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide

4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide (PubChem CID 51255159) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
PubChem CID51255159
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-3-6-14(7-4-12)19-17(21)13-5-8-15(18-9-10-24-2)16(11-13)20(22)23/h5,8,11-12,14,18H,3-4,6-7,9-10H2,1-2H3,(H,19,21)
InChIKeyJBBSXTDQBYKXHP-UHFFFAOYSA-N
XLogP2.96
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55459486
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide?
The IUPAC name of 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide (CID 51255159) is 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide is COCCNc1ccc(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide?
The InChIKey is JBBSXTDQBYKXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-3-6-14(7-4-12)19-17(21)13-5-8-15(18-9-10-24-2)16(11-13)20(22)23/h5,8,11-12,14,18H,3-4,6-7,9-10H2,1-2H3,(H,19,21).
What are the key properties of 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide?
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide is sourced from PubChem (CID 51255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).