tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate

C22H42N2O4 — CID 72544781

IUPACtert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate
SMILESCCCCCCCCCCCC/C=C/N(NC(=O)COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H42N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(23-20(25)19-27-5)21(26)28-22(2,3)4/h17-18H,6-16,19H2,1-5H3,(H,23,25)/b18-17+
InChIKeyHGPVYEZKMSWGEP-ISLYRVAYSA-N
MW398.59 g/mol
LogP5.73
Rot. Bonds14

About tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate

tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate (PubChem CID 72544781) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate
PubChem CID72544781
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Nametert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate
SMILESCCCCCCCCCCCC/C=C/N(NC(=O)COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H42N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(23-20(25)19-27-5)21(26)28-22(2,3)4/h17-18H,6-16,19H2,1-5H3,(H,23,25)/b18-17+
InChIKeyHGPVYEZKMSWGEP-ISLYRVAYSA-N
XLogP5.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methoxyacetyl)amino]-N-tetradecylcarbamate
CID 72545003
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl dec-2-enoate
CID 71411738
tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate
CID 134836211
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
CID 176669865
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-[(1E,3E)-deca-1,3-dienyl]carbamate
CID 132585355
tert-butyl N-(2-hydroxyethyl)-N-(2-methoxyethyl)carbamate;tetradecanal
CID 178107903
tert-butyl (NE)-N-heptylidenecarbamate
CID 135071465
(E)-1-iodooct-1-ene;2,2,3,3-tetramethylbutane
CID 54319462
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate (CID 72544781) is tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate is CCCCCCCCCCCC/C=C/N(NC(=O)COC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate?
The InChIKey is HGPVYEZKMSWGEP-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(23-20(25)19-27-5)21(26)28-22(2,3)4/h17-18H,6-16,19H2,1-5H3,(H,23,25)/b18-17+.
What are the key properties of tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate?
tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate has a molecular weight of 398.59 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate is sourced from PubChem (CID 72544781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).