1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine

C21H29N3O3 — CID 111072841

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
SMILESCCCOc1cccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H29N3O3/c1-4-12-27-18-7-5-6-17(13-18)15-24-21(22)23-11-10-16-8-9-19(25-2)20(14-16)26-3/h5-9,13-14H,4,10-12,15H2,1-3H3,(H3,22,23,24)
InChIKeyHDHDLPMHWRKOEL-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.14
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine (PubChem CID 111072841) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
PubChem CID111072841
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
SMILESCCCOc1cccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H29N3O3/c1-4-12-27-18-7-5-6-17(13-18)15-24-21(22)23-11-10-16-8-9-19(25-2)20(14-16)26-3/h5-9,13-14H,4,10-12,15H2,1-3H3,(H3,22,23,24)
InChIKeyHDHDLPMHWRKOEL-UHFFFAOYSA-N
XLogP3.14
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214343
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111053130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine (CID 111072841) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine is CCCOc1cccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine?
The InChIKey is HDHDLPMHWRKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-12-27-18-7-5-6-17(13-18)15-24-21(22)23-11-10-16-8-9-19(25-2)20(14-16)26-3/h5-9,13-14H,4,10-12,15H2,1-3H3,(H3,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111072841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).