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

C22H33ClN6 — CID 111637508

IUPAC1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C22H33ClN6/c1-17-14-27-29(16-17)12-6-10-25-22(24-2)26-15-19-8-5-11-28(3)21(19)18-7-4-9-20(23)13-18/h4,7,9,13-14,16,19,21H,5-6,8,10-12,15H2,1-3H3,(H2,24,25,26)
InChIKeyOICZXNRKPBKGFL-UHFFFAOYSA-N
MW417.00 g/mol
LogP3.48
Rot. Bonds7

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

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111637508) has the molecular formula C22H33ClN6 and a molecular weight of 417.00 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111637508
Molecular FormulaC22H33ClN6
Molecular Weight417.00 g/mol
Exact Mass416.25
IUPAC Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C22H33ClN6/c1-17-14-27-29(16-17)12-6-10-25-22(24-2)26-15-19-8-5-11-28(3)21(19)18-7-4-9-20(23)13-18/h4,7,9,13-14,16,19,21H,5-6,8,10-12,15H2,1-3H3,(H2,24,25,26)
InChIKeyOICZXNRKPBKGFL-UHFFFAOYSA-N
XLogP3.48
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111637609
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111637653
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111637659
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111637715
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111637502
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111637728
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111637508) is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1cc(C)cn1)NCC1CCCN(C)C1c1cccc(Cl)c1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is OICZXNRKPBKGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN6/c1-17-14-27-29(16-17)12-6-10-25-22(24-2)26-15-19-8-5-11-28(3)21(19)18-7-4-9-20(23)13-18/h4,7,9,13-14,16,19,21H,5-6,8,10-12,15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 417.00 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111637508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).