[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C18H24N2O7 — CID 7043380

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCC(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-11-4-6-12(7-5-11)19-17(21)10-27-18(22)13-8-15(25-2)16(26-3)9-14(13)20(23)24/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,21)
InChIKeySHABSASAFDPDJD-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.46
Rot. Bonds7

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7043380) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7043380
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCC(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-11-4-6-12(7-5-11)19-17(21)10-27-18(22)13-8-15(25-2)16(26-3)9-14(13)20(23)24/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,21)
InChIKeySHABSASAFDPDJD-UHFFFAOYSA-N
XLogP2.46
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561176
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615360
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
2-(2-methoxy-5-nitrophenoxy)-N-(4-methylcyclohexyl)acetamide
CID 7931813
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 7043380) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)NC2CCC(C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is SHABSASAFDPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-11-4-6-12(7-5-11)19-17(21)10-27-18(22)13-8-15(25-2)16(26-3)9-14(13)20(23)24/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,21).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 380.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7043380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).