2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide

C17H25N3O — CID 115743112

IUPAC2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc(NCC(C)(C)CCC#N)cc1
InChIInChI=1S/C17H25N3O/c1-4-19-16(21)12-14-6-8-15(9-7-14)20-13-17(2,3)10-5-11-18/h6-9,20H,4-5,10,12-13H2,1-3H3,(H,19,21)
InChIKeyMJFBWOTXLFDQMF-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide

2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide (PubChem CID 115743112) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
PubChem CID115743112
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc(NCC(C)(C)CCC#N)cc1
InChIInChI=1S/C17H25N3O/c1-4-19-16(21)12-14-6-8-15(9-7-14)20-13-17(2,3)10-5-11-18/h6-9,20H,4-5,10,12-13H2,1-3H3,(H,19,21)
InChIKeyMJFBWOTXLFDQMF-UHFFFAOYSA-N
XLogP3.11
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[4-(prop-2-ynylamino)phenyl]acetamide
CID 63952885
methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 115743193
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
CID 115749443
N-ethyl-2-[4-[(3-methoxy-3-methylbutyl)amino]phenyl]acetamide
CID 102975694
2-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]phenyl]-N-ethylacetamide;ethane;propane
CID 170603085
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562
N-ethyl-2-[4-(3-methylbutylamino)phenyl]acetamide
CID 43737544
N-ethyl-2-[4-(octylamino)phenyl]acetamide
CID 43737514
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
N-ethyl-2-[4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]acetamide
CID 115950017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide?
The IUPAC name of 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide (CID 115743112) is 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide is CCNC(=O)Cc1ccc(NCC(C)(C)CCC#N)cc1.
What is the InChIKey of 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide?
The InChIKey is MJFBWOTXLFDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-19-16(21)12-14-6-8-15(9-7-14)20-13-17(2,3)10-5-11-18/h6-9,20H,4-5,10,12-13H2,1-3H3,(H,19,21).
What are the key properties of 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide?
2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide has a molecular weight of 287.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide is sourced from PubChem (CID 115743112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).