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

C18H24N2O7 — CID 2570393

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-25-15-9-13(14(20(23)24)10-16(15)26-2)18(22)27-11-17(21)19-12-7-5-3-4-6-8-12/h9-10,12H,3-8,11H2,1-2H3,(H,19,21)
InChIKeyYQRKKBNQCBZEAM-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.61
Rot. Bonds7

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

[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2570393) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2570393
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-25-15-9-13(14(20(23)24)10-16(15)26-2)18(22)27-11-17(21)19-12-7-5-3-4-6-8-12/h9-10,12H,3-8,11H2,1-2H3,(H,19,21)
InChIKeyYQRKKBNQCBZEAM-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1192183
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2570393) is [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)NC2CCCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is YQRKKBNQCBZEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-25-15-9-13(14(20(23)24)10-16(15)26-2)18(22)27-11-17(21)19-12-7-5-3-4-6-8-12/h9-10,12H,3-8,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 380.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2570393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).