1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine

C23H34N4O2 — CID 111213941

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H34N4O2/c1-6-24-23(26-16-19-9-7-8-10-20(19)17-27(2)3)25-14-13-18-11-12-21(28-4)22(15-18)29-5/h7-12,15H,6,13-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyOBOHREUOJPWYPQ-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.06
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine (PubChem CID 111213941) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
PubChem CID111213941
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H34N4O2/c1-6-24-23(26-16-19-9-7-8-10-20(19)17-27(2)3)25-14-13-18-11-12-21(28-4)22(15-18)29-5/h7-12,15H,6,13-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyOBOHREUOJPWYPQ-UHFFFAOYSA-N
XLogP3.06
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.06
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-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111215210
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588989
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111214666
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111580490
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine (CID 111213941) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1CN(C)C)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The InChIKey is OBOHREUOJPWYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-24-23(26-16-19-9-7-8-10-20(19)17-27(2)3)25-14-13-18-11-12-21(28-4)22(15-18)29-5/h7-12,15H,6,13-14,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine has a molecular weight of 398.55 g/mol, XLogP of 3.06, 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-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111213941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).