[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate

C19H20N4O5 — CID 54237877

IUPAC[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOC(=O)CON=C(C)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C19H20N4O5/c1-12(23-27-11-17(24)26-2)14-4-3-5-16(10-14)28-18(25)13-6-8-15(9-7-13)22-19(20)21/h3-10H,11H2,1-2H3,(H4,20,21,22)
InChIKeyQNWAFECPKOMDFY-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.72
Rot. Bonds7

About [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate

[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 54237877) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID54237877
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOC(=O)CON=C(C)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C19H20N4O5/c1-12(23-27-11-17(24)26-2)14-4-3-5-16(10-14)28-18(25)13-6-8-15(9-7-13)22-19(20)21/h3-10H,11H2,1-2H3,(H4,20,21,22)
InChIKeyQNWAFECPKOMDFY-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-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 54442599
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[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
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 3-acetyloxybenzoate
CID 577969
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616

Frequently Asked Questions

What is the IUPAC name of [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 54237877) is [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate is COC(=O)CON=C(C)c1cccc(OC(=O)c2ccc(N=C(N)N)cc2)c1.
What is the InChIKey of [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is QNWAFECPKOMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12(23-27-11-17(24)26-2)14-4-3-5-16(10-14)28-18(25)13-6-8-15(9-7-13)22-19(20)21/h3-10H,11H2,1-2H3,(H4,20,21,22).
What are the key properties of [3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]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-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 54237877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).