4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C16H21N3O5 — CID 122003940

IUPAC4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1ccccc1[N+](=O)[O-])NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21N3O5/c20-15(21)12-5-7-13(8-6-12)18-16(22)17-10-9-11-3-1-2-4-14(11)19(23)24/h1-4,12-13H,5-10H2,(H,20,21)(H2,17,18,22)
InChIKeyJZWARGXENPSMBO-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122003940) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122003940
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1ccccc1[N+](=O)[O-])NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21N3O5/c20-15(21)12-5-7-13(8-6-12)18-16(22)17-10-9-11-3-1-2-4-14(11)19(23)24/h1-4,12-13H,5-10H2,(H,20,21)(H2,17,18,22)
InChIKeyJZWARGXENPSMBO-UHFFFAOYSA-N
XLogP2.08
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[2-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 63064027
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
4-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61204419
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119802906
4-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005819
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
2-(2-nitrophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 60566297
4-[2-(3-methyl-2-pyridinyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016458
1-(1-cyclopropylethyl)-1-methyl-3-[2-(2-nitrophenyl)ethyl]urea
CID 71867771

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122003940) is 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCc1ccccc1[N+](=O)[O-])NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JZWARGXENPSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c20-15(21)12-5-7-13(8-6-12)18-16(22)17-10-9-11-3-1-2-4-14(11)19(23)24/h1-4,12-13H,5-10H2,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).