1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C24H34N4O2 — CID 111394705

IUPAC1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCc1cccc(OC)c1O
InChIInChI=1S/C24H34N4O2/c1-3-25-24(26-14-13-21-7-6-8-22(30-2)23(21)29)27-17-19-9-11-20(12-10-19)18-28-15-4-5-16-28/h6-12,29H,3-5,13-18H2,1-2H3,(H2,25,26,27)
InChIKeyUMTOMGPWZOOHDJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.29
Rot. Bonds9

About 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394705) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394705
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCc1cccc(OC)c1O
InChIInChI=1S/C24H34N4O2/c1-3-25-24(26-14-13-21-7-6-8-22(30-2)23(21)29)27-17-19-9-11-20(12-10-19)18-28-15-4-5-16-28/h6-12,29H,3-5,13-18H2,1-2H3,(H2,25,26,27)
InChIKeyUMTOMGPWZOOHDJ-UHFFFAOYSA-N
XLogP3.29
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339086
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339717
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111170905
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403344
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394507
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339361

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394705) is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCc1cccc(OC)c1O.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is UMTOMGPWZOOHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-3-25-24(26-14-13-21-7-6-8-22(30-2)23(21)29)27-17-19-9-11-20(12-10-19)18-28-15-4-5-16-28/h6-12,29H,3-5,13-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 410.56 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).