2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C21H32N6 — CID 111956061

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(c1ccccc1)N1CCC(C)CC1
InChIInChI=1S/C21H32N6/c1-17-10-13-27(14-11-17)20(18-7-5-4-6-8-18)16-24-21(22-2)23-15-19-9-12-25-26(19)3/h4-9,12,17,20H,10-11,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyZPRZBLMOEGSVRB-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111956061) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111956061
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(c1ccccc1)N1CCC(C)CC1
InChIInChI=1S/C21H32N6/c1-17-10-13-27(14-11-17)20(18-7-5-4-6-8-18)16-24-21(22-2)23-15-19-9-12-25-26(19)3/h4-9,12,17,20H,10-11,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyZPRZBLMOEGSVRB-UHFFFAOYSA-N
XLogP2.56
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.56
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)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953689
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952933
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955773
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969967
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111953582
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954341
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111956061) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC(c1ccccc1)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is ZPRZBLMOEGSVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-17-10-13-27(14-11-17)20(18-7-5-4-6-8-18)16-24-21(22-2)23-15-19-9-12-25-26(19)3/h4-9,12,17,20H,10-11,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.56, 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-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111956061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).