N-butyl-3-cyano-2-methylbut-3-enamide

C10H16N2O — CID 23452238

IUPACN-butyl-3-cyano-2-methylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NCCCC
InChIInChI=1S/C10H16N2O/c1-4-5-6-12-10(13)9(3)8(2)7-11/h9H,2,4-6H2,1,3H3,(H,12,13)
InChIKeySTHAHRYRSIPMPB-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.62
Rot. Bonds5

About N-butyl-3-cyano-2-methylbut-3-enamide

N-butyl-3-cyano-2-methylbut-3-enamide (PubChem CID 23452238) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-butyl-3-cyano-2-methylbut-3-enamide.

Molecular Properties

Compound NameN-butyl-3-cyano-2-methylbut-3-enamide
PubChem CID23452238
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-butyl-3-cyano-2-methylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NCCCC
InChIInChI=1S/C10H16N2O/c1-4-5-6-12-10(13)9(3)8(2)7-11/h9H,2,4-6H2,1,3H3,(H,12,13)
InChIKeySTHAHRYRSIPMPB-UHFFFAOYSA-N
XLogP1.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-2-methyl-N-octylbut-3-enamide
CID 23452231
N-butyl-2-silylpropanamide
CID 123860399
3-cyano-N,2-dimethylbut-3-enamide
CID 23452261
(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425655
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
CID 108833800
N,N'-dibutyl-2-fluoropropanediamide
CID 141391063
1-butyl-3-cyanourea
CID 115571493

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-cyano-2-methylbut-3-enamide?
The IUPAC name of N-butyl-3-cyano-2-methylbut-3-enamide (CID 23452238) is N-butyl-3-cyano-2-methylbut-3-enamide.
What is the SMILES notation for N-butyl-3-cyano-2-methylbut-3-enamide?
The canonical SMILES for N-butyl-3-cyano-2-methylbut-3-enamide is C=C(C#N)C(C)C(=O)NCCCC.
What is the InChIKey of N-butyl-3-cyano-2-methylbut-3-enamide?
The InChIKey is STHAHRYRSIPMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-5-6-12-10(13)9(3)8(2)7-11/h9H,2,4-6H2,1,3H3,(H,12,13).
What are the key properties of N-butyl-3-cyano-2-methylbut-3-enamide?
N-butyl-3-cyano-2-methylbut-3-enamide has a molecular weight of 180.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-cyano-2-methylbut-3-enamide is sourced from PubChem (CID 23452238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).