1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C22H31N5O — CID 111006575

IUPAC1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCOc1ccccc1
InChIInChI=1S/C22H31N5O/c1-2-23-22(25-13-16-28-20-9-5-3-6-10-20)26-18-19-11-12-24-21(17-19)27-14-7-4-8-15-27/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H2,23,25,26)
InChIKeyJTKBVNQFOOMQOL-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.21
Rot. Bonds8

About 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111006575) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111006575
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCOc1ccccc1
InChIInChI=1S/C22H31N5O/c1-2-23-22(25-13-16-28-20-9-5-3-6-10-20)26-18-19-11-12-24-21(17-19)27-14-7-4-8-15-27/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H2,23,25,26)
InChIKeyJTKBVNQFOOMQOL-UHFFFAOYSA-N
XLogP3.21
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-(3-ethoxypropyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111223647
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111277526
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
1-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339679
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111006575) is 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is JTKBVNQFOOMQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-23-22(25-13-16-28-20-9-5-3-6-10-20)26-18-19-11-12-24-21(17-19)27-14-7-4-8-15-27/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111006575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).