[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate

C19H20N4O5 — CID 54442599

IUPAC[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCOC(=O)C(=NOC)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C19H20N4O5/c1-3-27-18(25)16(23-26-2)13-5-4-6-15(11-13)28-17(24)12-7-9-14(10-8-12)22-19(20)21/h4-11H,3H2,1-2H3,(H4,20,21,22)
InChIKeyWPEGJTZZUCCGEM-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.72
Rot. Bonds7

About [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate

[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 54442599) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID54442599
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCOC(=O)C(=NOC)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C19H20N4O5/c1-3-27-18(25)16(23-26-2)13-5-4-6-15(11-13)28-17(24)12-7-9-14(10-8-12)22-19(20)21/h4-11H,3H2,1-2H3,(H4,20,21,22)
InChIKeyWPEGJTZZUCCGEM-UHFFFAOYSA-N
XLogP1.72
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 54237877
ethyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 45102978
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl (2Z)-2-(3-acetyloxynaphthalen-2-yl)-2-methoxyiminoacetate
CID 56600076
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
CID 15942196
2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
CID 155093385
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 159968217
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392

Frequently Asked Questions

What is the IUPAC name of [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 54442599) is [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate is CCOC(=O)C(=NOC)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1.
What is the InChIKey of [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is WPEGJTZZUCCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-3-27-18(25)16(23-26-2)13-5-4-6-15(11-13)28-17(24)12-7-9-14(10-8-12)22-19(20)21/h4-11H,3H2,1-2H3,(H4,20,21,22).
What are the key properties of [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 384.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 54442599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).