tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate

C19H36N2O4 — CID 155223977

IUPACtert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate
SMILESCC/C=C\CC(OCCCC)N(CC(=O)N(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-8-10-12-13-17(24-14-11-9-2)21(15-16(22)20(6)7)18(23)25-19(3,4)5/h10,12,17H,8-9,11,13-15H2,1-7H3/b12-10-
InChIKeyOWNTXAHSJOSZKO-BENRWUELSA-N
MW356.51 g/mol
LogP3.81
Rot. Bonds10

About tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate

tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate (PubChem CID 155223977) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate
PubChem CID155223977
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Nametert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate
SMILESCC/C=C\CC(OCCCC)N(CC(=O)N(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-8-10-12-13-17(24-14-11-9-2)21(15-16(22)20(6)7)18(23)25-19(3,4)5/h10,12,17H,8-9,11,13-15H2,1-7H3/b12-10-
InChIKeyOWNTXAHSJOSZKO-BENRWUELSA-N
XLogP3.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-1-butoxyhex-3-enyl]amino]-N,N-dimethylacetamide
CID 155223978
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
tert-butyl N-nonan-4-yl-N-(2-oxoethyl)carbamate
CID 175449353
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate
CID 15313121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate (CID 155223977) is tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate is CC/C=C\CC(OCCCC)N(CC(=O)N(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate?
The InChIKey is OWNTXAHSJOSZKO-BENRWUELSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-8-10-12-13-17(24-14-11-9-2)21(15-16(22)20(6)7)18(23)25-19(3,4)5/h10,12,17H,8-9,11,13-15H2,1-7H3/b12-10-.
What are the key properties of tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate?
tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate has a molecular weight of 356.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-butoxyhex-3-enyl]-N-[2-(dimethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 155223977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).