1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

C23H38N6O — CID 15179488

IUPAC1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESN#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCCCCCN
InChIInChI=1S/C23H38N6O/c24-12-4-1-2-5-13-26-23(28-20-25)27-14-9-17-30-22-11-8-10-21(18-22)19-29-15-6-3-7-16-29/h8,10-11,18H,1-7,9,12-17,19,24H2,(H2,26,27,28)
InChIKeyZSZGFVHIFRILAB-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.98
Rot. Bonds13

About 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (PubChem CID 15179488) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
PubChem CID15179488
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESN#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCCCCCN
InChIInChI=1S/C23H38N6O/c24-12-4-1-2-5-13-26-23(28-20-25)27-14-9-17-30-22-11-8-10-21(18-22)19-29-15-6-3-7-16-29/h8,10-11,18H,1-7,9,12-17,19,24H2,(H2,26,27,28)
InChIKeyZSZGFVHIFRILAB-UHFFFAOYSA-N
XLogP2.98
TPSA98.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (CID 15179488) is 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCCCCCN.
What is the InChIKey of 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The InChIKey is ZSZGFVHIFRILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c24-12-4-1-2-5-13-26-23(28-20-25)27-14-9-17-30-22-11-8-10-21(18-22)19-29-15-6-3-7-16-29/h8,10-11,18H,1-7,9,12-17,19,24H2,(H2,26,27,28).
What are the key properties of 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine has a molecular weight of 414.60 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 15179488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).