tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate

C18H26N2O2 — CID 130003473

IUPACtert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(NCc2ccccc2)CC1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-16-11-9-15(10-12-16)19-13-14-7-5-4-6-8-14/h4-9,11,15-16,19H,10,12-13H2,1-3H3,(H,20,21)
InChIKeyWUNUUFOZIPLBJM-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate

tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate (PubChem CID 130003473) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
PubChem CID130003473
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(NCc2ccccc2)CC1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-16-11-9-15(10-12-16)19-13-14-7-5-4-6-8-14/h4-9,11,15-16,19H,10,12-13H2,1-3H3,(H,20,21)
InChIKeyWUNUUFOZIPLBJM-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate 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 N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate (CID 130003473) is tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(NCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate?
The InChIKey is WUNUUFOZIPLBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-16-11-9-15(10-12-16)19-13-14-7-5-4-6-8-14/h4-9,11,15-16,19H,10,12-13H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate has a molecular weight of 302.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 130003473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).