tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate

C15H23N3O2S — CID 103724173

IUPACtert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1cc(C#N)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2S/c1-5-18(14(19)20-15(2,3)4)7-6-17-10-13-8-12(9-16)11-21-13/h8,11,17H,5-7,10H2,1-4H3
InChIKeyXPIQWXPUFCDWHY-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate (PubChem CID 103724173) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
PubChem CID103724173
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1cc(C#N)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2S/c1-5-18(14(19)20-15(2,3)4)7-6-17-10-13-8-12(9-16)11-21-13/h8,11,17H,5-7,10H2,1-4H3
InChIKeyXPIQWXPUFCDWHY-UHFFFAOYSA-N
XLogP2.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103527123
tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
tert-butyl N-ethyl-N-[2-(1,3-oxazol-5-ylmethylamino)ethyl]carbamate
CID 107245513
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate (CID 103724173) is tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate is CCN(CCNCc1cc(C#N)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate?
The InChIKey is XPIQWXPUFCDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-5-18(14(19)20-15(2,3)4)7-6-17-10-13-8-12(9-16)11-21-13/h8,11,17H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate has a molecular weight of 309.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 103724173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).