1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

C23H35IN6 — CID 109405694

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H34N6.HI/c1-18(19-9-6-5-7-10-19)29-15-13-20(14-16-29)27-23(24-2)25-17-21-11-8-12-22(26-21)28(3)4;/h5-12,18,20H,13-17H2,1-4H3,(H2,24,25,27);1H
InChIKeyQQJQVCRUZGMDFI-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.66
Rot. Bonds6

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 109405694) has the molecular formula C23H35IN6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID109405694
Molecular FormulaC23H35IN6
Molecular Weight522.48 g/mol
Exact Mass522.20
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H34N6.HI/c1-18(19-9-6-5-7-10-19)29-15-13-20(14-16-29)27-23(24-2)25-17-21-11-8-12-22(26-21)28(3)4;/h5-12,18,20H,13-17H2,1-4H3,(H2,24,25,27);1H
InChIKeyQQJQVCRUZGMDFI-UHFFFAOYSA-N
XLogP3.66
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109400686
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(4-ethylcyclohexyl)-2-methylguanidine
CID 109405071
2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 109405119
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828
N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 109405958
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 109407268
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
CID 109406220
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317416
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109401421
2-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119149893
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109404026
2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995022

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (CID 109405694) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(C(C)c2ccccc2)CC1.I.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is QQJQVCRUZGMDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.HI/c1-18(19-9-6-5-7-10-19)29-15-13-20(14-16-29)27-23(24-2)25-17-21-11-8-12-22(26-21)28(3)4;/h5-12,18,20H,13-17H2,1-4H3,(H2,24,25,27);1H.
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 109405694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).