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

C16H29IN6O — CID 119156771

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C16H28N6O.HI/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);1H
InChIKeyDZDMSAIRNANLPL-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.30
Rot. Bonds4

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

3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119156771) has the molecular formula C16H29IN6O and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119156771
Molecular FormulaC16H29IN6O
Molecular Weight448.35 g/mol
Exact Mass448.14
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C16H28N6O.HI/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);1H
InChIKeyDZDMSAIRNANLPL-UHFFFAOYSA-N
XLogP1.30
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.30
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'}, {'alert_name': 'iodine', '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
CID 119156772
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
2-(cyclopropylmethylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 54869359
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
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
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548

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;hydroiodide?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119156771) is 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(C(C)=O)CC1)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DZDMSAIRNANLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O.HI/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);1H.
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.30, 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;hydroiodide is sourced from PubChem (CID 119156771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).