2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine

C16H22N8O2 — CID 86121328

IUPAC2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
SMILESN#CN/C(N)=N/CCCOc1ccc(OCCC/N=C(\N)NC#N)cc1
InChIInChI=1S/C16H22N8O2/c17-11-23-15(19)21-7-1-9-25-13-3-5-14(6-4-13)26-10-2-8-22-16(20)24-12-18/h3-6H,1-2,7-10H2,(H3,19,21,23)(H3,20,22,24)
InChIKeyKPYABFIGAKJTGW-UHFFFAOYSA-N
MW358.41 g/mol
LogP-0.00
Rot. Bonds10

About 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine

2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine (PubChem CID 86121328) has the molecular formula C16H22N8O2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine.

Molecular Properties

Compound Name2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
PubChem CID86121328
Molecular FormulaC16H22N8O2
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Name2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
SMILESN#CN/C(N)=N/CCCOc1ccc(OCCC/N=C(\N)NC#N)cc1
InChIInChI=1S/C16H22N8O2/c17-11-23-15(19)21-7-1-9-25-13-3-5-14(6-4-13)26-10-2-8-22-16(20)24-12-18/h3-6H,1-2,7-10H2,(H3,19,21,23)(H3,20,22,24)
InChIKeyKPYABFIGAKJTGW-UHFFFAOYSA-N
XLogP-0.00
TPSA166.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-(3-ethoxypropyl)guanidine
CID 54397686
1-cyano-2-(4-sulfanylidenebutyl)guanidine
CID 22712754
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane
CID 155698904
1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
CID 142011662
1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
CID 111088299
2-[3-[3-[[amino-(cyanoamino)methylidene]amino]propyl-methylamino]propyl]-1-cyanoguanidine
CID 71325810
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
CID 110921001
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
1-cyano-2-(4-phenylmethoxyphenyl)guanidine
CID 142011249

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine?
The IUPAC name of 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine (CID 86121328) is 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine.
What is the SMILES notation for 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine?
The canonical SMILES for 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine is N#CN/C(N)=N/CCCOc1ccc(OCCC/N=C(\N)NC#N)cc1.
What is the InChIKey of 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine?
The InChIKey is KPYABFIGAKJTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2/c17-11-23-15(19)21-7-1-9-25-13-3-5-14(6-4-13)26-10-2-8-22-16(20)24-12-18/h3-6H,1-2,7-10H2,(H3,19,21,23)(H3,20,22,24).
What are the key properties of 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine?
2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine has a molecular weight of 358.41 g/mol, XLogP of -0.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine is sourced from PubChem (CID 86121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).