4-(4-nitrophenyl)butyl N-cyclohexylcarbamate

C17H24N2O4 — CID 22978791

IUPAC4-(4-nitrophenyl)butyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4/c20-17(18-15-7-2-1-3-8-15)23-13-5-4-6-14-9-11-16(12-10-14)19(21)22/h9-12,15H,1-8,13H2,(H,18,20)
InChIKeyUTNINXYKTXZOBE-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.98
Rot. Bonds7

About 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate

4-(4-nitrophenyl)butyl N-cyclohexylcarbamate (PubChem CID 22978791) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name4-(4-nitrophenyl)butyl N-cyclohexylcarbamate
PubChem CID22978791
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-(4-nitrophenyl)butyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4/c20-17(18-15-7-2-1-3-8-15)23-13-5-4-6-14-9-11-16(12-10-14)19(21)22/h9-12,15H,1-8,13H2,(H,18,20)
InChIKeyUTNINXYKTXZOBE-UHFFFAOYSA-N
XLogP3.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate?
The IUPAC name of 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate (CID 22978791) is 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate.
What is the SMILES notation for 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate?
The canonical SMILES for 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate?
The InChIKey is UTNINXYKTXZOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-17(18-15-7-2-1-3-8-15)23-13-5-4-6-14-9-11-16(12-10-14)19(21)22/h9-12,15H,1-8,13H2,(H,18,20).
What are the key properties of 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate?
4-(4-nitrophenyl)butyl N-cyclohexylcarbamate has a molecular weight of 320.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butyl N-cyclohexylcarbamate is sourced from PubChem (CID 22978791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).