1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C22H31N3O3 — CID 111787201

IUPAC1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(OC)cc1O
InChIInChI=1S/C22H31N3O3/c1-17(18-8-5-4-6-9-18)28-15-7-13-24-22(23-2)25-14-12-19-10-11-20(27-3)16-21(19)26/h4-6,8-11,16-17,26H,7,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyJCPJJQIHQKOSOV-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.28
Rot. Bonds10

About 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111787201) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111787201
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(OC)cc1O
InChIInChI=1S/C22H31N3O3/c1-17(18-8-5-4-6-9-18)28-15-7-13-24-22(23-2)25-14-12-19-10-11-20(27-3)16-21(19)26/h4-6,8-11,16-17,26H,7,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyJCPJJQIHQKOSOV-UHFFFAOYSA-N
XLogP3.28
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
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-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780582
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797826
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111403234
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111840125
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111787201) is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(OC)cc1O.
What is the InChIKey of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is JCPJJQIHQKOSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17(18-8-5-4-6-9-18)28-15-7-13-24-22(23-2)25-14-12-19-10-11-20(27-3)16-21(19)26/h4-6,8-11,16-17,26H,7,12-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111787201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).