methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate

C19H19N3O3 — CID 58214874

IUPACmethyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c1
InChIInChI=1S/C19H19N3O3/c1-12(17(23)22-19(20)21)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)18(24)25-2/h3-11H,1-2H3,(H4,20,21,22,23)/b12-10+
InChIKeyZBZRVZCSTDFPBF-ZRDIBKRKSA-N
MW337.38 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate

methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate (PubChem CID 58214874) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
PubChem CID58214874
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c1
InChIInChI=1S/C19H19N3O3/c1-12(17(23)22-19(20)21)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)18(24)25-2/h3-11H,1-2H3,(H4,20,21,22,23)/b12-10+
InChIKeyZBZRVZCSTDFPBF-ZRDIBKRKSA-N
XLogP2.34
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347696
(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
CID 66974114
3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 76705022
3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 76705078
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 76705083
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873514
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
CID 168629487
(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347701
3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 75628331
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate (CID 58214874) is methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)c1.
What is the InChIKey of methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate?
The InChIKey is ZBZRVZCSTDFPBF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(17(23)22-19(20)21)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)18(24)25-2/h3-11H,1-2H3,(H4,20,21,22,23)/b12-10+.
What are the key properties of methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate?
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate is sourced from PubChem (CID 58214874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).