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

C24H35N3O4 — CID 111983353

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-10-7-11-20(16-19)29-3)26-14-8-9-18-12-13-22(30-4)23(15-18)31-6-2/h7,10-13,15-16,21,28H,5-6,8-9,14,17H2,1-4H3,(H2,25,26,27)
InChIKeyNMGLACPEFSDGDZ-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.32
Rot. Bonds12

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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111983353) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111983353
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-10-7-11-20(16-19)29-3)26-14-8-9-18-12-13-22(30-4)23(15-18)31-6-2/h7,10-13,15-16,21,28H,5-6,8-9,14,17H2,1-4H3,(H2,25,26,27)
InChIKeyNMGLACPEFSDGDZ-UHFFFAOYSA-N
XLogP3.32
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111983352
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
N-[3-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111574723
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111574981
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111702190

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111983353) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is NMGLACPEFSDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-10-7-11-20(16-19)29-3)26-14-8-9-18-12-13-22(30-4)23(15-18)31-6-2/h7,10-13,15-16,21,28H,5-6,8-9,14,17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 429.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111983353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).