2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid

C16H15N3O4 — CID 169440803

IUPAC2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
SMILES[2H]c1c([2H])c(C(=O)Oc2ccc(CC(=O)O)cc2)c([2H])c([2H])c1N=C(N)N
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)/i3D,4D,5D,6D
InChIKeyXTKGXPFBKPYFDW-LNFUJOGGSA-N
MW317.34 g/mol
LogP1.44
Rot. Bonds5

About 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid

2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid (PubChem CID 169440803) has the molecular formula C16H15N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
PubChem CID169440803
Molecular FormulaC16H15N3O4
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
SMILES[2H]c1c([2H])c(C(=O)Oc2ccc(CC(=O)O)cc2)c([2H])c([2H])c1N=C(N)N
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)/i3D,4D,5D,6D
InChIKeyXTKGXPFBKPYFDW-LNFUJOGGSA-N
XLogP1.44
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
CID 125329148
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-(4-carbamoyloxyphenyl)acetic acid
CID 54293995
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 90432775
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
[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-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid (CID 169440803) is 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid is [2H]c1c([2H])c(C(=O)Oc2ccc(CC(=O)O)cc2)c([2H])c([2H])c1N=C(N)N.
What is the InChIKey of 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid?
The InChIKey is XTKGXPFBKPYFDW-LNFUJOGGSA-N. 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)/i3D,4D,5D,6D.
What are the key properties of 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid?
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid is sourced from PubChem (CID 169440803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).