3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid

C15H22N6O2 — CID 168602247

IUPAC3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
SMILESNC(N)=N/C(N)=N/c1cc(C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C15H22N6O2/c16-14(17)20-15(18)19-11-9-10(13(22)23)5-6-12(11)21-7-3-1-2-4-8-21/h5-6,9H,1-4,7-8H2,(H,22,23)(H6,16,17,18,19,20)
InChIKeyWAZLDNGNTRJZQI-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.98
Rot. Bonds3

About 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid

3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid (PubChem CID 168602247) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
PubChem CID168602247
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
SMILESNC(N)=N/C(N)=N/c1cc(C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C15H22N6O2/c16-14(17)20-15(18)19-11-9-10(13(22)23)5-6-12(11)21-7-3-1-2-4-8-21/h5-6,9H,1-4,7-8H2,(H,22,23)(H6,16,17,18,19,20)
InChIKeyWAZLDNGNTRJZQI-UHFFFAOYSA-N
XLogP0.98
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168601780
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
CID 168602241
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid?
The IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid (CID 168602247) is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid.
What is the SMILES notation for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid?
The canonical SMILES for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid is NC(N)=N/C(N)=N/c1cc(C(=O)O)ccc1N1CCCCCC1.
What is the InChIKey of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid?
The InChIKey is WAZLDNGNTRJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c16-14(17)20-15(18)19-11-9-10(13(22)23)5-6-12(11)21-7-3-1-2-4-8-21/h5-6,9H,1-4,7-8H2,(H,22,23)(H6,16,17,18,19,20).
What are the key properties of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid?
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid is sourced from PubChem (CID 168602247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).