1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C21H30N4O — CID 111244979

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C21H30N4O/c1-16-9-11-17(12-10-16)14-23-21(22-2)24-15-20(25(3)4)18-7-6-8-19(13-18)26-5/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGHFPVVIYFPODLT-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111244979) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111244979
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C21H30N4O/c1-16-9-11-17(12-10-16)14-23-21(22-2)24-15-20(25(3)4)18-7-6-8-19(13-18)26-5/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGHFPVVIYFPODLT-UHFFFAOYSA-N
XLogP2.97
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.97
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-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473971
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674283
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939983
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111380999
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851368

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111244979) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCC(c1cccc(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is GHFPVVIYFPODLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-9-11-17(12-10-16)14-23-21(22-2)24-15-20(25(3)4)18-7-6-8-19(13-18)26-5/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).