[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate

C21H22N2O5 — CID 155534653

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C21H22N2O5/c24-19(15-16-7-3-1-4-8-16)28-21(13-5-2-6-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)
InChIKeyNPOYFDGDAINXJQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.02
Rot. Bonds6

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate (PubChem CID 155534653) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
PubChem CID155534653
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C21H22N2O5/c24-19(15-16-7-3-1-4-8-16)28-21(13-5-2-6-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)
InChIKeyNPOYFDGDAINXJQ-UHFFFAOYSA-N
XLogP4.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate (CID 155534653) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate is O=C(Cc1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate?
The InChIKey is NPOYFDGDAINXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(15-16-7-3-1-4-8-16)28-21(13-5-2-6-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate has a molecular weight of 382.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate is sourced from PubChem (CID 155534653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).