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

C24H32N6O — CID 111864232

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C24H32N6O/c1-25-24(27-18-23(29(2)3)20-7-5-8-22(17-20)31-4)26-15-13-19-9-11-21(12-10-19)30-16-6-14-28-30/h5-12,14,16-17,23H,13,15,18H2,1-4H3,(H2,25,26,27)
InChIKeyRZESKKHEXJWPNN-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.89
Rot. Bonds9

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

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864232) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864232
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C24H32N6O/c1-25-24(27-18-23(29(2)3)20-7-5-8-22(17-20)31-4)26-15-13-19-9-11-21(12-10-19)30-16-6-14-28-30/h5-12,14,16-17,23H,13,15,18H2,1-4H3,(H2,25,26,27)
InChIKeyRZESKKHEXJWPNN-UHFFFAOYSA-N
XLogP2.89
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111380999
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851368
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486
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-[(4-methylphenyl)methyl]guanidine
CID 111244979
4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111863419
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864232) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(c1cccc(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is RZESKKHEXJWPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-25-24(27-18-23(29(2)3)20-7-5-8-22(17-20)31-4)26-15-13-19-9-11-21(12-10-19)30-16-6-14-28-30/h5-12,14,16-17,23H,13,15,18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 420.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).