[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate

C18H19N3O4 — CID 23341009

IUPAC[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H19N3O4/c1-11(2)16(22)24-14-7-9-15(10-8-14)25-17(23)12-3-5-13(6-4-12)21-18(19)20/h3-11H,1-2H3,(H4,19,20,21)
InChIKeyFGRQFNCTELNMII-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.37
Rot. Bonds5

About [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate

[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 23341009) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID23341009
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H19N3O4/c1-11(2)16(22)24-14-7-9-15(10-8-14)25-17(23)12-3-5-13(6-4-12)21-18(19)20/h3-11H,1-2H3,(H4,19,20,21)
InChIKeyFGRQFNCTELNMII-UHFFFAOYSA-N
XLogP2.37
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 10549475
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430
[4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57038359
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate (CID 23341009) is [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate is CC(C)C(=O)Oc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is FGRQFNCTELNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11(2)16(22)24-14-7-9-15(10-8-14)25-17(23)12-3-5-13(6-4-12)21-18(19)20/h3-11H,1-2H3,(H4,19,20,21).
What are the key properties of [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 341.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 23341009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).