2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate

C16H14N3O4- — CID 53444070

IUPAC2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)/p-1
InChIKeyXTKGXPFBKPYFDW-UHFFFAOYSA-M
MW312.31 g/mol
LogP0.10
Rot. Bonds5

About 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate (PubChem CID 53444070) has the molecular formula C16H14N3O4- and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate.

Molecular Properties

Compound Name2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
PubChem CID53444070
Molecular FormulaC16H14N3O4-
Molecular Weight312.31 g/mol
Exact Mass312.10
IUPAC Name2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)/p-1
InChIKeyXTKGXPFBKPYFDW-UHFFFAOYSA-M
XLogP0.10
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.10
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
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate?
The IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate (CID 53444070) is 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate.
What is the SMILES notation for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate?
The canonical SMILES for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate?
The InChIKey is XTKGXPFBKPYFDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)/p-1.
What are the key properties of 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate?
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate has a molecular weight of 312.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate is sourced from PubChem (CID 53444070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).