N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide

C14H17N3O2 — CID 55939858

IUPACN-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-3-10(2)14(19)16-9-13(18)17-12-6-4-5-11(7-12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBCKVZBLHMBHDIP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.66
Rot. Bonds5

About N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide

N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide (PubChem CID 55939858) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
PubChem CID55939858
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-3-10(2)14(19)16-9-13(18)17-12-6-4-5-11(7-12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBCKVZBLHMBHDIP-UHFFFAOYSA-N
XLogP1.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-cyanoanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001916
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
CID 108951873
2-butan-2-ylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64690055
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 113001924
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
CID 9245643

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide (CID 55939858) is N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide?
The InChIKey is BCKVZBLHMBHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-10(2)14(19)16-9-13(18)17-12-6-4-5-11(7-12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide?
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide has a molecular weight of 259.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 55939858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).