1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C21H30N4O — CID 111245291

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C21H30N4O/c1-17-8-10-18(11-9-17)15-23-21(22-2)24-16-19-6-5-7-20(14-19)26-13-12-25(3)4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyNSXHDNOCOYJWAF-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.80
Rot. Bonds8

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111245291) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111245291
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C21H30N4O/c1-17-8-10-18(11-9-17)15-23-21(22-2)24-16-19-6-5-7-20(14-19)26-13-12-25(3)4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyNSXHDNOCOYJWAF-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.80
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

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421036
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295925
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194310
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470537
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111047946

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111245291) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCCN(C)C)c1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is NSXHDNOCOYJWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-8-10-18(11-9-17)15-23-21(22-2)24-16-19-6-5-7-20(14-19)26-13-12-25(3)4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111245291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).