tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline

C19H31N3O4 — CID 155719614

IUPACtert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline
SMILESCC(C)(C)OC(N)=O.CCc1ccc([N+](=O)[O-])c(NC2CCCCC2)c1
InChIInChI=1S/C14H20N2O2.C5H11NO2/c1-2-11-8-9-14(16(17)18)13(10-11)15-12-6-4-3-5-7-12;1-5(2,3)8-4(6)7/h8-10,12,15H,2-7H2,1H3;1-3H3,(H2,6,7)
InChIKeyFLCFZYRFBHYSBB-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline

tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline (PubChem CID 155719614) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline.

Molecular Properties

Compound Nametert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline
PubChem CID155719614
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nametert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline
SMILESCC(C)(C)OC(N)=O.CCc1ccc([N+](=O)[O-])c(NC2CCCCC2)c1
InChIInChI=1S/C14H20N2O2.C5H11NO2/c1-2-11-8-9-14(16(17)18)13(10-11)15-12-6-4-3-5-7-12;1-5(2,3)8-4(6)7/h8-10,12,15H,2-7H2,1H3;1-3H3,(H2,6,7)
InChIKeyFLCFZYRFBHYSBB-UHFFFAOYSA-N
XLogP4.78
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
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'}

Analyze tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline 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 tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline?
The IUPAC name of tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline (CID 155719614) is tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline.
What is the SMILES notation for tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline?
The canonical SMILES for tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline is CC(C)(C)OC(N)=O.CCc1ccc([N+](=O)[O-])c(NC2CCCCC2)c1.
What is the InChIKey of tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline?
The InChIKey is FLCFZYRFBHYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C5H11NO2/c1-2-11-8-9-14(16(17)18)13(10-11)15-12-6-4-3-5-7-12;1-5(2,3)8-4(6)7/h8-10,12,15H,2-7H2,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline?
tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline has a molecular weight of 365.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline is sourced from PubChem (CID 155719614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).