methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate

C13H17N3O3 — CID 174694704

IUPACmethyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
SMILESCCC(N=C(N)N)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-3-13(11(18)19-2,16-12(14)15)10(17)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H4,14,15,16)
InChIKeyZBSCMHQAAVKSHP-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate

methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate (PubChem CID 174694704) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
PubChem CID174694704
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
SMILESCCC(N=C(N)N)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-3-13(11(18)19-2,16-12(14)15)10(17)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H4,14,15,16)
InChIKeyZBSCMHQAAVKSHP-UHFFFAOYSA-N
XLogP0.46
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
CID 10666693
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2-benzoyl-2-fluorobutanoic acid
CID 57285727
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate?
The IUPAC name of methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate (CID 174694704) is methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate.
What is the SMILES notation for methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate?
The canonical SMILES for methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate is CCC(N=C(N)N)(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate?
The InChIKey is ZBSCMHQAAVKSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-13(11(18)19-2,16-12(14)15)10(17)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H4,14,15,16).
What are the key properties of methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate?
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate has a molecular weight of 263.30 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate is sourced from PubChem (CID 174694704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).