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

C13H23IN4O — CID 119155994

IUPAC1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccn(C)c1)NCC1(O)CCC1.I
InChIInChI=1S/C13H22N4O.HI/c1-14-12(16-10-13(18)5-3-6-13)15-8-11-4-7-17(2)9-11;/h4,7,9,18H,3,5-6,8,10H2,1-2H3,(H2,14,15,16);1H
InChIKeyXJVORISLWKVLCJ-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.22
Rot. Bonds4

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

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 119155994) has the molecular formula C13H23IN4O and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID119155994
Molecular FormulaC13H23IN4O
Molecular Weight378.26 g/mol
Exact Mass378.09
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccn(C)c1)NCC1(O)CCC1.I
InChIInChI=1S/C13H22N4O.HI/c1-14-12(16-10-13(18)5-3-6-13)15-8-11-4-7-17(2)9-11;/h4,7,9,18H,3,5-6,8,10H2,1-2H3,(H2,14,15,16);1H
InChIKeyXJVORISLWKVLCJ-UHFFFAOYSA-N
XLogP1.22
TPSA61.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 119155995
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)guanidine
CID 111977886
2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111991963
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153048
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155967

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 119155994) is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccn(C)c1)NCC1(O)CCC1.I.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is XJVORISLWKVLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O.HI/c1-14-12(16-10-13(18)5-3-6-13)15-8-11-4-7-17(2)9-11;/h4,7,9,18H,3,5-6,8,10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 378.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119155994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).