2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

C24H35N3O4 — CID 111574255

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-6-25-24(27-17-19-11-8-12-21(29-4)23(19)30-5)26-15-9-10-18-13-14-20(28-3)22(16-18)31-7-2/h8,11-14,16H,6-7,9-10,15,17H2,1-5H3,(H2,25,26,27)
InChIKeyNGFUMOLJELBXBM-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.80
Rot. Bonds12

About 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (PubChem CID 111574255) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
PubChem CID111574255
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H35N3O4/c1-6-25-24(27-17-19-11-8-12-21(29-4)23(19)30-5)26-15-9-10-18-13-14-20(28-3)22(16-18)31-7-2/h8,11-14,16H,6-7,9-10,15,17H2,1-5H3,(H2,25,26,27)
InChIKeyNGFUMOLJELBXBM-UHFFFAOYSA-N
XLogP3.80
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574457
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
N-[3-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111574723
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574456
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 109403719
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111902011
2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574738
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (CID 111574255) is 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(OC)c1OC)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The InChIKey is NGFUMOLJELBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-6-25-24(27-17-19-11-8-12-21(29-4)23(19)30-5)26-15-9-10-18-13-14-20(28-3)22(16-18)31-7-2/h8,11-14,16H,6-7,9-10,15,17H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine has a molecular weight of 429.56 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111574255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).