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

C15H22N6O2 — CID 168601780

IUPAC3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C15H22N6O2/c1-9-4-6-21(7-5-9)12-3-2-10(13(22)23)8-11(12)19-15(18)20-14(16)17/h2-3,8-9H,4-7H2,1H3,(H,22,23)(H6,16,17,18,19,20)
InChIKeyQSKCLEVJXQLKHQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.84
Rot. Bonds3

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

3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 168601780) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID168601780
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C15H22N6O2/c1-9-4-6-21(7-5-9)12-3-2-10(13(22)23)8-11(12)19-15(18)20-14(16)17/h2-3,8-9H,4-7H2,1H3,(H,22,23)(H6,16,17,18,19,20)
InChIKeyQSKCLEVJXQLKHQ-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 168601780) is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(C(=O)O)cc2/N=C(\N)N=C(N)N)CC1.
What is the InChIKey of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is QSKCLEVJXQLKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-9-4-6-21(7-5-9)12-3-2-10(13(22)23)8-11(12)19-15(18)20-14(16)17/h2-3,8-9H,4-7H2,1H3,(H,22,23)(H6,16,17,18,19,20).
What are the key properties of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 0.84, 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-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 168601780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).