1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C20H32N6O — CID 111950637

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C20H32N6O/c1-14-18(15(2)26(6)24-14)12-22-20(21-3)23-13-19(25(4)5)16-8-10-17(27-7)11-9-16/h8-11,19H,12-13H2,1-7H3,(H2,21,22,23)
InChIKeyJMTLEQZNEIHZCA-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.01
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950637) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950637
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C20H32N6O/c1-14-18(15(2)26(6)24-14)12-22-20(21-3)23-13-19(25(4)5)16-8-10-17(27-7)11-9-16/h8-11,19H,12-13H2,1-7H3,(H2,21,22,23)
InChIKeyJMTLEQZNEIHZCA-UHFFFAOYSA-N
XLogP2.01
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.01
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-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951702
4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111952258
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785451
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951980
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111169565
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950637) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is JMTLEQZNEIHZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-14-18(15(2)26(6)24-14)12-22-20(21-3)23-13-19(25(4)5)16-8-10-17(27-7)11-9-16/h8-11,19H,12-13H2,1-7H3,(H2,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).