2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid

C16H18N6O3 — CID 67822064

IUPAC2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)O)c1.[H]/N=C(\N)c1ccccc1C(N)=O
InChIInChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-2-5(4-6)7(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,12,13)(H4,9,10,11);1-4H,(H3,9,10)(H2,11,12)
InChIKeyPXNFSPGQEHJMTC-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.36
Rot. Bonds4

About 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid

2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid (PubChem CID 67822064) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid
PubChem CID67822064
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)O)c1.[H]/N=C(\N)c1ccccc1C(N)=O
InChIInChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-2-5(4-6)7(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,12,13)(H4,9,10,11);1-4H,(H3,9,10)(H2,11,12)
InChIKeyPXNFSPGQEHJMTC-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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Related Compounds

3-(1-aminoethylideneamino)benzoic acid
CID 10775025
4-amino-3-carbamimidoylbenzoic acid
CID 155053742
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
3-phenyldiazenylbenzoic acid
CID 555783
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
N'-[3-[[amino(phenyl)methylidene]amino]phenyl]benzenecarboximidamide
CID 132564984
2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride
CID 67444929
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-carbamoylbenzoic acid
CID 3014284
3-(aminodiazenyl)benzoic acid
CID 147903566
2-phenyldiazenylbenzenecarboximidamide
CID 154141709
4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid?
The IUPAC name of 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid (CID 67822064) is 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid is NC(N)=Nc1cccc(C(=O)O)c1.[H]/N=C(\N)c1ccccc1C(N)=O.
What is the InChIKey of 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid?
The InChIKey is PXNFSPGQEHJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.C8H9N3O/c9-8(10)11-6-3-1-2-5(4-6)7(12)13;9-7(10)5-3-1-2-4-6(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 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid?
2-carbamimidoylbenzamide;3-(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 2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 67822064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).