2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

C23H34N4O — CID 111389697

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C23H34N4O/c1-6-24-23(25-13-12-21-14-18(2)10-11-22(21)28-5)26-16-19-8-7-9-20(15-19)17-27(3)4/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyLEYQPMVKOOJYMV-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.36
Rot. Bonds9

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (PubChem CID 111389697) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
PubChem CID111389697
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C23H34N4O/c1-6-24-23(25-13-12-21-14-18(2)10-11-22(21)28-5)26-16-19-8-7-9-20(15-19)17-27(3)4/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyLEYQPMVKOOJYMV-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389696
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111215210
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389678
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169821
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768002
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111900735
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389711
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
N-ethyl-4-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111389672
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111389011

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (CID 111389697) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The InChIKey is LEYQPMVKOOJYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-6-24-23(25-13-12-21-14-18(2)10-11-22(21)28-5)26-16-19-8-7-9-20(15-19)17-27(3)4/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine has a molecular weight of 382.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111389697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).