2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide

C16H31IN4 — CID 111967122

IUPAC2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccn(C)c1.I
InChIInChI=1S/C16H30N4.HI/c1-5-6-7-8-9-14(2)19-16(17-3)18-12-15-10-11-20(4)13-15;/h10-11,13-14H,5-9,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyBMOCWMHTZOGHSS-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.67
Rot. Bonds8

About 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide

2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111967122) has the molecular formula C16H31IN4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111967122
Molecular FormulaC16H31IN4
Molecular Weight406.36 g/mol
Exact Mass406.16
IUPAC Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccn(C)c1.I
InChIInChI=1S/C16H30N4.HI/c1-5-6-7-8-9-14(2)19-16(17-3)18-12-15-10-11-20(4)13-15;/h10-11,13-14H,5-9,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyBMOCWMHTZOGHSS-UHFFFAOYSA-N
XLogP3.67
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967244
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
CID 111212921
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (CID 111967122) is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCc1ccn(C)c1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is BMOCWMHTZOGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4.HI/c1-5-6-7-8-9-14(2)19-16(17-3)18-12-15-10-11-20(4)13-15;/h10-11,13-14H,5-9,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 406.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111967122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).