tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate

C21H26N2O3 — CID 143726537

IUPACtert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate
SMILESC=N/C(C1=CC=CCC1)=C(/NC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-19(25-15-16-11-7-5-8-12-16)18(22-4)17-13-9-6-10-14-17/h5-9,11-13H,4,10,14-15H2,1-3H3,(H,23,24)/b19-18-
InChIKeyKIZPRDYWRPNHQL-HNENSFHCSA-N
MW354.45 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate

tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate (PubChem CID 143726537) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate
PubChem CID143726537
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate
SMILESC=N/C(C1=CC=CCC1)=C(/NC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-19(25-15-16-11-7-5-8-12-16)18(22-4)17-13-9-6-10-14-17/h5-9,11-13H,4,10,14-15H2,1-3H3,(H,23,24)/b19-18-
InChIKeyKIZPRDYWRPNHQL-HNENSFHCSA-N
XLogP4.87
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]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-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate (CID 143726537) is tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate is C=N/C(C1=CC=CCC1)=C(/NC(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate?
The InChIKey is KIZPRDYWRPNHQL-HNENSFHCSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-19(25-15-16-11-7-5-8-12-16)18(22-4)17-13-9-6-10-14-17/h5-9,11-13H,4,10,14-15H2,1-3H3,(H,23,24)/b19-18-.
What are the key properties of tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate?
tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-cyclohexa-1,3-dien-1-yl-2-(methylideneamino)-1-phenylmethoxyethenyl]carbamate is sourced from PubChem (CID 143726537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).