3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide

C14H20N4O — CID 79409744

IUPAC3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide
SMILESCC(C(=O)NN)C(C)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H20N4O/c1-11(14(19)17-16)12(2)18(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10,16H2,1-2H3,(H,17,19)
InChIKeyFRRKQICIKSBZSE-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.42
Rot. Bonds6

About 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide

3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide (PubChem CID 79409744) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide
PubChem CID79409744
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide
SMILESCC(C(=O)NN)C(C)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H20N4O/c1-11(14(19)17-16)12(2)18(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10,16H2,1-2H3,(H,17,19)
InChIKeyFRRKQICIKSBZSE-UHFFFAOYSA-N
XLogP1.42
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-cyanoethyl(cyclopropyl)amino]-2-methylbutanehydrazide
CID 79409545
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile
CID 101291006
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
2-[2-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 115465318
ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
CID 88685783
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
CID 78820379

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide?
The IUPAC name of 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide (CID 79409744) is 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide.
What is the SMILES notation for 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide?
The canonical SMILES for 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide is CC(C(=O)NN)C(C)N(CCC#N)c1ccccc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide?
The InChIKey is FRRKQICIKSBZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(14(19)17-16)12(2)18(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide?
3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide has a molecular weight of 260.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide is sourced from PubChem (CID 79409744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).