1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide

C19H34IN5 — CID 110986393

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-20-19(21-12-7-13-23(2)3)22-18-10-14-24(15-11-18)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,7,10-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyZNKWNGOJBODTSA-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.39
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 110986393) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
PubChem CID110986393
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-20-19(21-12-7-13-23(2)3)22-18-10-14-24(15-11-18)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,7,10-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyZNKWNGOJBODTSA-UHFFFAOYSA-N
XLogP2.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
CID 110985712
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 110985857
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide (CID 110986393) is 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZNKWNGOJBODTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-20-19(21-12-7-13-23(2)3)22-18-10-14-24(15-11-18)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,7,10-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110986393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).