tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate

C20H33N3O3 — CID 123843250

IUPACtert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
SMILES[H]/N=C1CCCC=C/C=C\1CN(CCN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O3/c1-20(2,3)26-19(24)23(11-10-22-12-14-25-15-13-22)16-17-8-6-4-5-7-9-18(17)21/h4,6,8,21H,5,7,9-16H2,1-3H3/b6-4?,17-8-,21-18+
InChIKeyJKSDDYPZPQSMSU-HGZDAKLNSA-N
MW363.50 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate

tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 123843250) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
PubChem CID123843250
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nametert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
SMILES[H]/N=C1CCCC=C/C=C\1CN(CCN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O3/c1-20(2,3)26-19(24)23(11-10-22-12-14-25-15-13-22)16-17-8-6-4-5-7-9-18(17)21/h4,6,8,21H,5,7,9-16H2,1-3H3/b6-4?,17-8-,21-18+
InChIKeyJKSDDYPZPQSMSU-HGZDAKLNSA-N
XLogP3.24
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)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-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate (CID 123843250) is tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate is [H]/N=C1CCCC=C/C=C\1CN(CCN1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is JKSDDYPZPQSMSU-HGZDAKLNSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-20(2,3)26-19(24)23(11-10-22-12-14-25-15-13-22)16-17-8-6-4-5-7-9-18(17)21/h4,6,8,21H,5,7,9-16H2,1-3H3/b6-4?,17-8-,21-18+.
What are the key properties of tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?
tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 363.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 123843250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).