[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C20H21N3O7 — CID 2501665

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H21N3O7/c24-18(22-20(26)21-14-4-2-1-3-5-14)12-29-19(25)17-11-10-16(30-17)13-6-8-15(9-7-13)23(27)28/h6-11,14H,1-5,12H2,(H2,21,22,24,26)
InChIKeyBDLQJOLPSUPWII-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.17
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 2501665) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID2501665
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H21N3O7/c24-18(22-20(26)21-14-4-2-1-3-5-14)12-29-19(25)17-11-10-16(30-17)13-6-8-15(9-7-13)23(27)28/h6-11,14H,1-5,12H2,(H2,21,22,24,26)
InChIKeyBDLQJOLPSUPWII-UHFFFAOYSA-N
XLogP3.17
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 8851361
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 41388905
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684669
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691513
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 2501665) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is BDLQJOLPSUPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c24-18(22-20(26)21-14-4-2-1-3-5-14)12-29-19(25)17-11-10-16(30-17)13-6-8-15(9-7-13)23(27)28/h6-11,14H,1-5,12H2,(H2,21,22,24,26).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 2501665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).