2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C15H28IN5 — CID 111967974

IUPAC2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCc1ccn(C)c1.I
InChIInChI=1S/C15H27N5.HI/c1-16-15(18-12-14-6-10-19(2)13-14)17-7-11-20-8-4-3-5-9-20;/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyQYIUUFZMYLANKR-UHFFFAOYSA-N
MW405.33 g/mol
LogP1.79
Rot. Bonds5

About 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111967974) has the molecular formula C15H28IN5 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111967974
Molecular FormulaC15H28IN5
Molecular Weight405.33 g/mol
Exact Mass405.14
IUPAC Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCc1ccn(C)c1.I
InChIInChI=1S/C15H27N5.HI/c1-16-15(18-12-14-6-10-19(2)13-14)17-7-11-20-8-4-3-5-9-20;/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyQYIUUFZMYLANKR-UHFFFAOYSA-N
XLogP1.79
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
2-methyl-1-(naphthalen-2-ylmethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415029
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 119155994
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111967974) is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1)NCc1ccn(C)c1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is QYIUUFZMYLANKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5.HI/c1-16-15(18-12-14-6-10-19(2)13-14)17-7-11-20-8-4-3-5-9-20;/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 405.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111967974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).