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

C19H30N6O — CID 15179485

IUPAC1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESN#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCN
InChIInChI=1S/C19H30N6O/c20-8-10-23-19(24-16-21)22-9-5-13-26-18-7-4-6-17(14-18)15-25-11-2-1-3-12-25/h4,6-7,14H,1-3,5,8-13,15,20H2,(H2,22,23,24)
InChIKeyHDNYARDFRMPQKD-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.42
Rot. Bonds9

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

1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (PubChem CID 15179485) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
PubChem CID15179485
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESN#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCN
InChIInChI=1S/C19H30N6O/c20-8-10-23-19(24-16-21)22-9-5-13-26-18-7-4-6-17(14-18)15-25-11-2-1-3-12-25/h4,6-7,14H,1-3,5,8-13,15,20H2,(H2,22,23,24)
InChIKeyHDNYARDFRMPQKD-UHFFFAOYSA-N
XLogP1.42
TPSA98.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.42
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-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (CID 15179485) is 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCN.
What is the InChIKey of 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The InChIKey is HDNYARDFRMPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c20-8-10-23-19(24-16-21)22-9-5-13-26-18-7-4-6-17(14-18)15-25-11-2-1-3-12-25/h4,6-7,14H,1-3,5,8-13,15,20H2,(H2,22,23,24).
What are the key properties of 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 15179485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).