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

C23H36N6O — CID 109405839

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H36N6O/c1-6-21-20(22(7-2)28(4)27-21)15-25-23(24-3)26-17-10-9-13-29(16-17)18-11-8-12-19(14-18)30-5/h8,11-12,14,17H,6-7,9-10,13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyCSUSRSQQNLYJPA-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.89
Rot. Bonds7

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine (PubChem CID 109405839) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
PubChem CID109405839
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H36N6O/c1-6-21-20(22(7-2)28(4)27-21)15-25-23(24-3)26-17-10-9-13-29(16-17)18-11-8-12-19(14-18)30-5/h8,11-12,14,17H,6-7,9-10,13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyCSUSRSQQNLYJPA-UHFFFAOYSA-N
XLogP2.89
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.89
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-[(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]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 109406354
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155209
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405412
1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
CID 109405787
1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 119150357
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 109401895
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404806
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405844
1-(furan-2-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150354

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine (CID 109405839) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine?
The InChIKey is CSUSRSQQNLYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-6-21-20(22(7-2)28(4)27-21)15-25-23(24-3)26-17-10-9-13-29(16-17)18-11-8-12-19(14-18)30-5/h8,11-12,14,17H,6-7,9-10,13,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine has a molecular weight of 412.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 109405839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).