tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate

C16H22ClN3O2 — CID 146493437

IUPACtert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCNc1cc(Cl)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-14-10-13(17)7-6-12(14)11-18/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeyVPQMZFFZQAFZHO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate

tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate (PubChem CID 146493437) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
PubChem CID146493437
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Nametert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCNc1cc(Cl)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-14-10-13(17)7-6-12(14)11-18/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeyVPQMZFFZQAFZHO-UHFFFAOYSA-N
XLogP3.88
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-N-ethylcarbamate
CID 51135946
methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 68729847
4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
CID 106723842
tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
CID 107444554
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
4-chloro-2-(decylamino)benzonitrile
CID 64919418
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103527123
tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
CID 141316192
2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate (CID 146493437) is tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate is CCN(CCNc1cc(Cl)ccc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate?
The InChIKey is VPQMZFFZQAFZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-14-10-13(17)7-6-12(14)11-18/h6-7,10,19H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate?
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate has a molecular weight of 323.82 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 146493437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).