tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate

C22H40N2O3 — CID 169115091

IUPACtert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
SMILESC=C(/C(=C/C(=C\C)OCCN(C)C)CC)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O3/c1-11-19(15-20(12-2)26-14-13-23(9)10)18(5)24(16-17(3)4)21(25)27-22(6,7)8/h12,15,17H,5,11,13-14,16H2,1-4,6-10H3/b19-15+,20-12+
InChIKeyXGXUYEVPIHMJMB-UYCURAHMSA-N
MW380.57 g/mol
LogP5.21
Rot. Bonds10

About tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate

tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate (PubChem CID 169115091) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
PubChem CID169115091
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Nametert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
SMILESC=C(/C(=C/C(=C\C)OCCN(C)C)CC)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O3/c1-11-19(15-20(12-2)26-14-13-23(9)10)18(5)24(16-17(3)4)21(25)27-22(6,7)8/h12,15,17H,5,11,13-14,16H2,1-4,6-10H3/b19-15+,20-12+
InChIKeyXGXUYEVPIHMJMB-UYCURAHMSA-N
XLogP5.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578462
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl (4E)-4-[(2Z)-3-butan-2-yloxy-2-[2-methoxyethyl(methyl)amino]penta-2,4-dienylidene]azepane-1-carboxylate
CID 144249089
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate
CID 168888301
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate (CID 169115091) is tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate is C=C(/C(=C/C(=C\C)OCCN(C)C)CC)N(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate?
The InChIKey is XGXUYEVPIHMJMB-UYCURAHMSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-11-19(15-20(12-2)26-14-13-23(9)10)18(5)24(16-17(3)4)21(25)27-22(6,7)8/h12,15,17H,5,11,13-14,16H2,1-4,6-10H3/b19-15+,20-12+.
What are the key properties of tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate has a molecular weight of 380.57 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 169115091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).