1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine

C21H29N3O3 — CID 111243541

IUPAC1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-14-17-7-5-16(2)6-8-17)24-15-18-9-10-19(27-12-11-25)20(13-18)26-3/h5-10,13,25H,4,11-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyOOZZVHCTEUXYNG-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.63
Rot. Bonds9

About 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine

1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111243541) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111243541
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-14-17-7-5-16(2)6-8-17)24-15-18-9-10-19(27-12-11-25)20(13-18)26-3/h5-10,13,25H,4,11-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyOOZZVHCTEUXYNG-UHFFFAOYSA-N
XLogP2.63
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.63
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-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066672
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267183
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine (CID 111243541) is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is OOZZVHCTEUXYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-22-21(23-14-17-7-5-16(2)6-8-17)24-15-18-9-10-19(27-12-11-25)20(13-18)26-3/h5-10,13,25H,4,11-12,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine?
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).