3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate

C12H18N6O2 — CID 155524176

IUPAC3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=NCCCOC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H18N6O2/c13-11(14)17-6-1-7-20-10(19)8-2-4-9(5-3-8)18-12(15)16/h2-5H,1,6-7H2,(H4,13,14,17)(H4,15,16,18)
InChIKeyGPOYOBOURQLEKM-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.59
Rot. Bonds6

About 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate

3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate (PubChem CID 155524176) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
PubChem CID155524176
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=NCCCOC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H18N6O2/c13-11(14)17-6-1-7-20-10(19)8-2-4-9(5-3-8)18-12(15)16/h2-5H,1,6-7H2,(H4,13,14,17)(H4,15,16,18)
InChIKeyGPOYOBOURQLEKM-UHFFFAOYSA-N
XLogP-0.59
TPSA155.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate
CID 57220716
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169368034
4-(diaminomethylideneamino)benzamide
CID 12818149
4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
CID 162666897
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
6-(diaminomethylideneamino)hexyl benzenecarboperoxoate
CID 175453044
3-(methylideneamino)propyl benzoate
CID 175865335
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate?
The IUPAC name of 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate (CID 155524176) is 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate is NC(N)=NCCCOC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate?
The InChIKey is GPOYOBOURQLEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c13-11(14)17-6-1-7-20-10(19)8-2-4-9(5-3-8)18-12(15)16/h2-5H,1,6-7H2,(H4,13,14,17)(H4,15,16,18).
What are the key properties of 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate?
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate has a molecular weight of 278.32 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 155524176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).