3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide

C12H19N5O — CID 106098948

IUPAC3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C12H19N5O/c1-12(2,8-10(13)18)16-11(17-14)15-9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H2,13,18)(H2,15,16,17)
InChIKeyFTOKCTYJBDFLNF-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.57
Rot. Bonds4

About 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide

3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide (PubChem CID 106098948) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide
PubChem CID106098948
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C12H19N5O/c1-12(2,8-10(13)18)16-11(17-14)15-9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H2,13,18)(H2,15,16,17)
InChIKeyFTOKCTYJBDFLNF-UHFFFAOYSA-N
XLogP0.57
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide
CID 106098545
1-amino-2-(2,2-dimethylpropyl)-3-phenylguanidine
CID 116513757
2-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide
CID 114176658
1-amino-3-phenyl-2-propylguanidine
CID 116511382
acetohydrazide;N-phenylacetamide;hydrate
CID 174786539
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
ethanol;phenylurea
CID 158950745
N-(N'-methyl-N-phenylcarbamimidoyl)acetamide
CID 57075096
3,3-difluoro-N-phenylbutanamide
CID 131059355
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-amino-2-(5-methylhexan-2-yl)-3-phenylguanidine
CID 116515342
1-amino-2-(2,6-dichlorophenyl)-3-phenylguanidine
CID 116515439

Frequently Asked Questions

What is the IUPAC name of 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide?
The IUPAC name of 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide (CID 106098948) is 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide is CC(C)(CC(N)=O)/N=C(\NN)Nc1ccccc1.
What is the InChIKey of 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide?
The InChIKey is FTOKCTYJBDFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-12(2,8-10(13)18)16-11(17-14)15-9-6-4-3-5-7-9/h3-7H,8,14H2,1-2H3,(H2,13,18)(H2,15,16,17).
What are the key properties of 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide?
3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide has a molecular weight of 249.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 106098948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).