3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide

C14H18N4O — CID 63583070

IUPAC3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide
SMILESN#CCCN(Cc1cccc(C(=O)NN)c1)C1CC1
InChIInChI=1S/C14H18N4O/c15-7-2-8-18(13-5-6-13)10-11-3-1-4-12(9-11)14(19)17-16/h1,3-4,9,13H,2,5-6,8,10,16H2,(H,17,19)
InChIKeyVXQZGGMUKZIYPT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.17
Rot. Bonds6

About 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide

3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide (PubChem CID 63583070) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide.

Molecular Properties

Compound Name3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide
PubChem CID63583070
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide
SMILESN#CCCN(Cc1cccc(C(=O)NN)c1)C1CC1
InChIInChI=1S/C14H18N4O/c15-7-2-8-18(13-5-6-13)10-11-3-1-4-12(9-11)14(19)17-16/h1,3-4,9,13H,2,5-6,8,10,16H2,(H,17,19)
InChIKeyVXQZGGMUKZIYPT-UHFFFAOYSA-N
XLogP1.17
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.17
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-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 102873726
3-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 55214209
4-[[2-cyanoethyl(cyclopropyl)amino]methyl]-5-methylfuran-2-carbohydrazide
CID 55213467
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
3-(cyanomethyl)benzohydrazide
CID 68715824
3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-(diethylaminomethyl)benzohydrazide
CID 63571195
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]benzamide
CID 62016224
3-[[methyl-(3-methylcyclohexyl)amino]methyl]benzohydrazide
CID 63584512
N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide
CID 90242500
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
CID 122029039
6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904087

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide?
The IUPAC name of 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide (CID 63583070) is 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide.
What is the SMILES notation for 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide?
The canonical SMILES for 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide is N#CCCN(Cc1cccc(C(=O)NN)c1)C1CC1.
What is the InChIKey of 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide?
The InChIKey is VXQZGGMUKZIYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-7-2-8-18(13-5-6-13)10-11-3-1-4-12(9-11)14(19)17-16/h1,3-4,9,13H,2,5-6,8,10,16H2,(H,17,19).
What are the key properties of 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide?
3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide has a molecular weight of 258.32 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide is sourced from PubChem (CID 63583070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).