1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide

C19H29IN4O2 — CID 75495074

IUPAC1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1=COCCO1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(21-12-18-15-24-10-11-25-18)22-17-8-5-9-23(14-17)13-16-6-3-2-4-7-16;/h2-4,6-7,15,17H,5,8-14H2,1H3,(H2,20,21,22);1H
InChIKeyNNXGHEFWWYSFJN-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.32
Rot. Bonds5

About 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 75495074) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID75495074
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1=COCCO1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(21-12-18-15-24-10-11-25-18)22-17-8-5-9-23(14-17)13-16-6-3-2-4-7-16;/h2-4,6-7,15,17H,5,8-14H2,1H3,(H2,20,21,22);1H
InChIKeyNNXGHEFWWYSFJN-UHFFFAOYSA-N
XLogP2.32
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.32
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-amino-3-(1-benzylpiperidin-3-yl)-2-methylguanidine
CID 116510957
1-(1-benzylpyrrolidin-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119146341
1-(1-benzylpiperidin-3-yl)-2-methylguanidine;hydroiodide
CID 84583445
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158378
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111991341
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111993120

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide (CID 75495074) is 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1=COCCO1)NC1CCCN(Cc2ccccc2)C1.I.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is NNXGHEFWWYSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-20-19(21-12-18-15-24-10-11-25-18)22-17-8-5-9-23(14-17)13-16-6-3-2-4-7-16;/h2-4,6-7,15,17H,5,8-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 75495074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).