2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide

C17H19N3O — CID 143103238

IUPAC2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide
SMILESC#Cc1cc(N(CC(=O)NCC)CC2CC2)ccc1C#N
InChIInChI=1S/C17H19N3O/c1-3-14-9-16(8-7-15(14)10-18)20(11-13-5-6-13)12-17(21)19-4-2/h1,7-9,13H,4-6,11-12H2,2H3,(H,19,21)
InChIKeyGKUWMYLEDSFBFQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide

2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide (PubChem CID 143103238) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide
PubChem CID143103238
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide
SMILESC#Cc1cc(N(CC(=O)NCC)CC2CC2)ccc1C#N
InChIInChI=1S/C17H19N3O/c1-3-14-9-16(8-7-15(14)10-18)20(11-13-5-6-13)12-17(21)19-4-2/h1,7-9,13H,4-6,11-12H2,2H3,(H,19,21)
InChIKeyGKUWMYLEDSFBFQ-UHFFFAOYSA-N
XLogP1.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
CID 81274415
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
CID 11403988
2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
CID 11301633
2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
CID 67011126
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate
CID 67012018
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
CID 68582483
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
N-(2-cyanophenyl)-2-[cyclopropylmethyl(ethyl)amino]acetamide
CID 63955371
2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 44528992
2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid
CID 134176132

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide?
The IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide (CID 143103238) is 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide.
What is the SMILES notation for 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide?
The canonical SMILES for 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide is C#Cc1cc(N(CC(=O)NCC)CC2CC2)ccc1C#N.
What is the InChIKey of 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide?
The InChIKey is GKUWMYLEDSFBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-14-9-16(8-7-15(14)10-18)20(11-13-5-6-13)12-17(21)19-4-2/h1,7-9,13H,4-6,11-12H2,2H3,(H,19,21).
What are the key properties of 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide?
2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide has a molecular weight of 281.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide is sourced from PubChem (CID 143103238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).