[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate

C16H16N4O3 — CID 174530280

IUPAC[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate
SMILESCNC(=O)c1cccc(OC(=O)c2ccccc2N=C(N)N)c1
InChIInChI=1S/C16H16N4O3/c1-19-14(21)10-5-4-6-11(9-10)23-15(22)12-7-2-3-8-13(12)20-16(17)18/h2-9H,1H3,(H,19,21)(H4,17,18,20)
InChIKeyKZHULTZLHAGOBE-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.17
Rot. Bonds4

About [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate

[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate (PubChem CID 174530280) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate
PubChem CID174530280
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate
SMILESCNC(=O)c1cccc(OC(=O)c2ccccc2N=C(N)N)c1
InChIInChI=1S/C16H16N4O3/c1-19-14(21)10-5-4-6-11(9-10)23-15(22)12-7-2-3-8-13(12)20-16(17)18/h2-9H,1H3,(H,19,21)(H4,17,18,20)
InChIKeyKZHULTZLHAGOBE-UHFFFAOYSA-N
XLogP1.17
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.17
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

(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
CID 78864401
(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
CID 99784385
3-amino-N-methylbenzamide;2-methylbenzamide
CID 161133273
N-methyl-3-(2-methylphenoxy)benzamide
CID 143860787
[3-(2-benzamidobenzoyl)oxyphenyl] 2-benzamidobenzoate
CID 154371121
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
methyl 3-carbamoyloxybenzoate
CID 795113
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
CID 506096
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617

Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate (CID 174530280) is [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate is CNC(=O)c1cccc(OC(=O)c2ccccc2N=C(N)N)c1.
What is the InChIKey of [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate?
The InChIKey is KZHULTZLHAGOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-14(21)10-5-4-6-11(9-10)23-15(22)12-7-2-3-8-13(12)20-16(17)18/h2-9H,1H3,(H,19,21)(H4,17,18,20).
What are the key properties of [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate?
[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 174530280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).