1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine

C22H40N6 — CID 109405787

IUPAC1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(C2CCCCC2)C1
InChIInChI=1S/C22H40N6/c1-5-20-19(21(6-2)27(4)26-20)15-24-22(23-3)25-17-11-10-14-28(16-17)18-12-8-7-9-13-18/h17-18H,5-16H2,1-4H3,(H2,23,24,25)
InChIKeyIEHKOKLTRBFILZ-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.01
Rot. Bonds6

About 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine

1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine (PubChem CID 109405787) has the molecular formula C22H40N6 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
PubChem CID109405787
Molecular FormulaC22H40N6
Molecular Weight388.60 g/mol
Exact Mass388.33
IUPAC Name1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(C2CCCCC2)C1
InChIInChI=1S/C22H40N6/c1-5-20-19(21(6-2)27(4)26-20)15-24-22(23-3)25-17-11-10-14-28(16-17)18-12-8-7-9-13-18/h17-18H,5-16H2,1-4H3,(H2,23,24,25)
InChIKeyIEHKOKLTRBFILZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.01
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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
CID 109406003
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 109401895
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439413
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
CID 109405839
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 109406354
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405582
tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466951
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109404990
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 119157142
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 109402911
tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405334
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405412

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine (CID 109405787) is 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(C2CCCCC2)C1.
What is the InChIKey of 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine?
The InChIKey is IEHKOKLTRBFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6/c1-5-20-19(21(6-2)27(4)26-20)15-24-22(23-3)25-17-11-10-14-28(16-17)18-12-8-7-9-13-18/h17-18H,5-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine?
1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine has a molecular weight of 388.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109405787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).