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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Related Compounds

N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide
CID 15179529
4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide
CID 15179519
4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
CID 15179518
1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 10346858
tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate
CID 15179531
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179503
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105

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).