4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid

C16H18N6O3 — CID 67821939

IUPAC4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.[H]/N=C(\N)c1ccc(C(N)=O)cc1
InChIInChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,12,13)(H4,9,10,11);1-4H,(H3,9,10)(H2,11,12)
InChIKeyNNKFJANFIMXSSK-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.36
Rot. Bonds4

About 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid

4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid (PubChem CID 67821939) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid
PubChem CID67821939
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.[H]/N=C(\N)c1ccc(C(N)=O)cc1
InChIInChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,12,13)(H4,9,10,11);1-4H,(H3,9,10)(H2,11,12)
InChIKeyNNKFJANFIMXSSK-UHFFFAOYSA-N
XLogP0.36
TPSA194.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid?
The IUPAC name of 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid (CID 67821939) is 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid is NC(N)=Nc1ccc(C(=O)O)cc1.[H]/N=C(\N)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid?
The InChIKey is NNKFJANFIMXSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,12,13)(H4,9,10,11);1-4H,(H3,9,10)(H2,11,12).
What are the key properties of 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid?
4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 67821939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).