3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C16H28N6O — CID 119156772

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H28N6O/c1-13(23)22-7-5-14(6-8-22)9-18-16(17-2)20(3)11-15-10-19-21(4)12-15/h10,12,14H,5-9,11H2,1-4H3,(H,17,18)
InChIKeyPWEGYGBJMXTBJN-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.69
Rot. Bonds4

About 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 119156772) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID119156772
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H28N6O/c1-13(23)22-7-5-14(6-8-22)9-18-16(17-2)20(3)11-15-10-19-21(4)12-15/h10,12,14H,5-9,11H2,1-4H3,(H,17,18)
InChIKeyPWEGYGBJMXTBJN-UHFFFAOYSA-N
XLogP0.69
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
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

3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119156771
2-(cyclopropylmethylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 54869359
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119156908
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 119156772) is 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is PWEGYGBJMXTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-13(23)22-7-5-14(6-8-22)9-18-16(17-2)20(3)11-15-10-19-21(4)12-15/h10,12,14H,5-9,11H2,1-4H3,(H,17,18).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 320.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 119156772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).