1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

C24H35N3O4 — CID 111246509

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-9-11-20(29-4)12-10-19)26-15-14-18-8-13-22(30-6-2)23(16-18)31-7-3/h8-13,16,21,28H,5-7,14-15,17H2,1-4H3,(H2,25,26,27)
InChIKeyHAQRVMSIJPEPGS-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.32
Rot. Bonds12

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111246509) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111246509
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-9-11-20(29-4)12-10-19)26-15-14-18-8-13-22(30-6-2)23(16-18)31-7-3/h8-13,16,21,28H,5-7,14-15,17H2,1-4H3,(H2,25,26,27)
InChIKeyHAQRVMSIJPEPGS-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111983353
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-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295991
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295990
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109494943
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (CID 111246509) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is HAQRVMSIJPEPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-5-25-24(27-17-21(28)19-9-11-20(29-4)12-10-19)26-15-14-18-8-13-22(30-6-2)23(16-18)31-7-3/h8-13,16,21,28H,5-7,14-15,17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-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-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111246509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).