tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene

C29H60N2O2 — CID 176669865

IUPACtert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
SMILESCCCCCCC/C=C\CCCCCCCC.CCN(CC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34.C12H26N2O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5/h15,17H,3-14,16H2,1-2H3;7-10H2,1-6H3/b17-15-;
InChIKeyAJJRRBZBVUGINM-NYDCQJDFSA-N
MW468.81 g/mol
LogP8.85
Rot. Bonds18

About tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene

tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene (PubChem CID 176669865) has the molecular formula C29H60N2O2 and a molecular weight of 468.81 g/mol. Its IUPAC name is tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene.

Molecular Properties

Compound Nametert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
PubChem CID176669865
Molecular FormulaC29H60N2O2
Molecular Weight468.81 g/mol
Exact Mass468.47
IUPAC Nametert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
SMILESCCCCCCC/C=C\CCCCCCCC.CCN(CC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34.C12H26N2O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5/h15,17H,3-14,16H2,1-2H3;7-10H2,1-6H3/b17-15-;
InChIKeyAJJRRBZBVUGINM-NYDCQJDFSA-N
XLogP8.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene 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

tert-butyl N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 123482327
tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
CID 142498872
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
CID 160842224
tert-butyl (Z)-triacont-21-enoate
CID 132563275
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl dec-2-enoate
CID 71411738
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene?
The IUPAC name of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene (CID 176669865) is tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene.
What is the SMILES notation for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene?
The canonical SMILES for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene is CCCCCCC/C=C\CCCCCCCC.CCN(CC)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene?
The InChIKey is AJJRRBZBVUGINM-NYDCQJDFSA-N. The full InChI is InChI=1S/C17H34.C12H26N2O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-14(8-2)10-9-13(6)11(15)16-12(3,4)5/h15,17H,3-14,16H2,1-2H3;7-10H2,1-6H3/b17-15-;.
What are the key properties of tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene?
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene has a molecular weight of 468.81 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene is sourced from PubChem (CID 176669865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).