1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C16H27IN4 — CID 111085378

IUPAC1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCC2CCN(C)CC2)c1.I
InChIInChI=1S/C16H26N4.HI/c1-13-4-3-5-15(12-13)19-16(17)18-9-6-14-7-10-20(2)11-8-14;/h3-5,12,14H,6-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyBHXZUOMCWGAHDA-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.07
Rot. Bonds4

About 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111085378) has the molecular formula C16H27IN4 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111085378
Molecular FormulaC16H27IN4
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC Name1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCC2CCN(C)CC2)c1.I
InChIInChI=1S/C16H26N4.HI/c1-13-4-3-5-15(12-13)19-16(17)18-9-6-14-7-10-20(2)11-8-14;/h3-5,12,14H,6-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyBHXZUOMCWGAHDA-UHFFFAOYSA-N
XLogP3.07
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111058951
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111085378) is 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCC2CCN(C)CC2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BHXZUOMCWGAHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.HI/c1-13-4-3-5-15(12-13)19-16(17)18-9-6-14-7-10-20(2)11-8-14;/h3-5,12,14H,6-11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 402.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).