methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate

C18H19N3O2 — CID 145494403

IUPACmethyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(C)/C(N)=C(\N)c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(16(19)17(20)13-6-4-3-5-7-13)21-15-10-8-14(9-11-15)18(22)23-2/h3-11H,19-20H2,1-2H3/b17-16+,21-12+
InChIKeyLBRQWEHIGADKCU-YSWOWOMGSA-N
MW309.37 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate

methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate (PubChem CID 145494403) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
PubChem CID145494403
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namemethyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(C)/C(N)=C(\N)c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(16(19)17(20)13-6-4-3-5-7-13)21-15-10-8-14(9-11-15)18(22)23-2/h3-11H,19-20H2,1-2H3/b17-16+,21-12+
InChIKeyLBRQWEHIGADKCU-YSWOWOMGSA-N
XLogP2.85
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(dichloromethylideneamino)benzoate
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CID 157228504
methyl benzoate;hydrate
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methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
methyl benzoate azide
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ethane;methoxymethane;methyl benzoate
CID 90999424
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
bromobenzene;methyl benzoate
CID 175243928
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate (CID 145494403) is methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C(C)/C(N)=C(\N)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate?
The InChIKey is LBRQWEHIGADKCU-YSWOWOMGSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(16(19)17(20)13-6-4-3-5-7-13)21-15-10-8-14(9-11-15)18(22)23-2/h3-11H,19-20H2,1-2H3/b17-16+,21-12+.
What are the key properties of methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate?
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate has a molecular weight of 309.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate is sourced from PubChem (CID 145494403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).