2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate

C21H29NO2S — CID 143124562

IUPAC2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate
SMILESCCCCCC(CC)COC(=O)N(Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H29NO2S/c1-3-5-7-11-18(4-2)17-24-21(23)22(20-14-10-15-25-20)16-19-12-8-6-9-13-19/h6,8-10,12-15,18H,3-5,7,11,16-17H2,1-2H3
InChIKeyOYZYMSSWMKGSEA-UHFFFAOYSA-N
MW359.53 g/mol
LogP6.50
Rot. Bonds10

About 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate

2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate (PubChem CID 143124562) has the molecular formula C21H29NO2S and a molecular weight of 359.53 g/mol. Its IUPAC name is 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate.

Molecular Properties

Compound Name2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate
PubChem CID143124562
Molecular FormulaC21H29NO2S
Molecular Weight359.53 g/mol
Exact Mass359.19
IUPAC Name2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate
SMILESCCCCCC(CC)COC(=O)N(Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H29NO2S/c1-3-5-7-11-18(4-2)17-24-21(23)22(20-14-10-15-25-20)16-19-12-8-6-9-13-19/h6,8-10,12-15,18H,3-5,7,11,16-17H2,1-2H3
InChIKeyOYZYMSSWMKGSEA-UHFFFAOYSA-N
XLogP6.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
CID 46939170
propyl N-hexyl-N-thiophen-2-ylcarbamate
CID 57253671
hexyl(thiophen-2-yl)carbamic acid
CID 174246843
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275

Frequently Asked Questions

What is the IUPAC name of 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate?
The IUPAC name of 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate (CID 143124562) is 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate.
What is the SMILES notation for 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate?
The canonical SMILES for 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate is CCCCCC(CC)COC(=O)N(Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate?
The InChIKey is OYZYMSSWMKGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-3-5-7-11-18(4-2)17-24-21(23)22(20-14-10-15-25-20)16-19-12-8-6-9-13-19/h6,8-10,12-15,18H,3-5,7,11,16-17H2,1-2H3.
What are the key properties of 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate?
2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate has a molecular weight of 359.53 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate is sourced from PubChem (CID 143124562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).