3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid

C14H22N6O3 — CID 5278286

IUPAC3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(N=C(N)N)cc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C14H22N6O3/c1-3-8(4-2)23-11-9(19-13(15)16)5-7(12(21)22)6-10(11)20-14(17)18/h5-6,8H,3-4H2,1-2H3,(H,21,22)(H4,15,16,19)(H4,17,18,20)
InChIKeyWSKHOMWGSKISFR-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.76
Rot. Bonds7

About 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid

3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid (PubChem CID 5278286) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid
PubChem CID5278286
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(N=C(N)N)cc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C14H22N6O3/c1-3-8(4-2)23-11-9(19-13(15)16)5-7(12(21)22)6-10(11)20-14(17)18/h5-6,8H,3-4H2,1-2H3,(H,21,22)(H4,15,16,19)(H4,17,18,20)
InChIKeyWSKHOMWGSKISFR-UHFFFAOYSA-N
XLogP0.76
TPSA175.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.76
H-Bond Donors ≤ 55
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 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid?
The IUPAC name of 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid (CID 5278286) is 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid?
The canonical SMILES for 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid is CCC(CC)Oc1c(N=C(N)N)cc(C(=O)O)cc1N=C(N)N.
What is the InChIKey of 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid?
The InChIKey is WSKHOMWGSKISFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-3-8(4-2)23-11-9(19-13(15)16)5-7(12(21)22)6-10(11)20-14(17)18/h5-6,8H,3-4H2,1-2H3,(H,21,22)(H4,15,16,19)(H4,17,18,20).
What are the key properties of 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid?
3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid has a molecular weight of 322.37 g/mol, XLogP of 0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(diaminomethylideneamino)-4-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 5278286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).