1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C20H34N4O — CID 111388180

IUPAC1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCc1cccc(O)c1
InChIInChI=1S/C20H34N4O/c1-3-21-20(23-12-8-18-6-4-7-19(25)16-18)22-11-5-13-24-14-9-17(2)10-15-24/h4,6-7,16-17,25H,3,5,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyOFAUFAVGJRAFJP-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.61
Rot. Bonds8

About 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111388180) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111388180
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCc1cccc(O)c1
InChIInChI=1S/C20H34N4O/c1-3-21-20(23-12-8-18-6-4-7-19(25)16-18)22-11-5-13-24-14-9-17(2)10-15-24/h4,6-7,16-17,25H,3,5,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyOFAUFAVGJRAFJP-UHFFFAOYSA-N
XLogP2.61
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669644
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111354823
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110973033
1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191718
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407106
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388110
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111388180) is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCC(C)CC1)NCCc1cccc(O)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is OFAUFAVGJRAFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-3-21-20(23-12-8-18-6-4-7-19(25)16-18)22-11-5-13-24-14-9-17(2)10-15-24/h4,6-7,16-17,25H,3,5,8-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111388180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).