tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate

C17H28N2O2S — CID 107253131

IUPACtert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
SMILESCc1cc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C17H28N2O2S/c1-12-11-15(14(3)22-12)13(2)18-9-7-8-10-19-16(20)21-17(4,5)6/h7-8,11,13,18H,9-10H2,1-6H3,(H,19,20)/b8-7+
InChIKeyOSNVKPKXMKRSBA-BQYQJAHWSA-N
MW324.49 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate (PubChem CID 107253131) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
PubChem CID107253131
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
SMILESCc1cc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C17H28N2O2S/c1-12-11-15(14(3)22-12)13(2)18-9-7-8-10-19-16(20)21-17(4,5)6/h7-8,11,13,18H,9-10H2,1-6H3,(H,19,20)/b8-7+
InChIKeyOSNVKPKXMKRSBA-BQYQJAHWSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentyl]carbamate
CID 107253757
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate
CID 107253060
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
CID 107254353
tert-butyl N-[(E)-4-[(3-hydroxy-3-methylbutan-2-yl)amino]but-2-enyl]carbamate
CID 107253172
methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate
CID 104644203
tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate
CID 107252787
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
CID 107241326
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 112700220
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
CID 103244595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate (CID 107253131) is tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate is Cc1cc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate?
The InChIKey is OSNVKPKXMKRSBA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12-11-15(14(3)22-12)13(2)18-9-7-8-10-19-16(20)21-17(4,5)6/h7-8,11,13,18H,9-10H2,1-6H3,(H,19,20)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate has a molecular weight of 324.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).