[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate

C17H23N3O6 — CID 47592628

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate
SMILESCCNC(=O)NC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C17H23N3O6/c1-3-18-17(22)19-11-4-7-13(8-5-11)26-16(21)14-10-12(20(23)24)6-9-15(14)25-2/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyFNKAEUXUHSCXQG-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.39
Rot. Bonds6

About [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate

[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate (PubChem CID 47592628) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate
PubChem CID47592628
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate
SMILESCCNC(=O)NC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C17H23N3O6/c1-3-18-17(22)19-11-4-7-13(8-5-11)26-16(21)14-10-12(20(23)24)6-9-15(14)25-2/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyFNKAEUXUHSCXQG-UHFFFAOYSA-N
XLogP2.39
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 47592170
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide
CID 6947735
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
N-(3,3-dimethylcyclopentyl)-2-methoxy-5-nitrobenzamide
CID 115880925
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate (CID 47592628) is [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate is CCNC(=O)NC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2OC)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate?
The InChIKey is FNKAEUXUHSCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-3-18-17(22)19-11-4-7-13(8-5-11)26-16(21)14-10-12(20(23)24)6-9-15(14)25-2/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,19,22).
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate?
[4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate has a molecular weight of 365.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 47592628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).