2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C23H36N6 — CID 111952933

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccccc1)N1CCC(C)CC1
InChIInChI=1S/C23H36N6/c1-17-11-13-29(14-12-17)22(20-9-7-6-8-10-20)16-26-23(24-4)25-15-21-18(2)27-28(5)19(21)3/h6-10,17,22H,11-16H2,1-5H3,(H2,24,25,26)
InChIKeyIDKQEZOEVSZBJB-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952933) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952933
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccccc1)N1CCC(C)CC1
InChIInChI=1S/C23H36N6/c1-17-11-13-29(14-12-17)22(20-9-7-6-8-10-20)16-26-23(24-4)25-15-21-18(2)27-28(5)19(21)3/h6-10,17,22H,11-16H2,1-5H3,(H2,24,25,26)
InChIKeyIDKQEZOEVSZBJB-UHFFFAOYSA-N
XLogP3.18
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956061
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952138
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952520
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785451
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783891
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952893
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951980
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784957
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111780169
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952933) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccccc1)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is IDKQEZOEVSZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-17-11-13-29(14-12-17)22(20-9-7-6-8-10-20)16-26-23(24-4)25-15-21-18(2)27-28(5)19(21)3/h6-10,17,22H,11-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).