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

C15H29IN4O — CID 111967244

IUPAC1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccn(C)c1.I
InChIInChI=1S/C15H28N4O.HI/c1-4-5-10-20-11-6-8-17-15(16-2)18-12-14-7-9-19(3)13-14;/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyMWYJUUPTDPCEOS-UHFFFAOYSA-N
MW408.33 g/mol
LogP2.51
Rot. Bonds9

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

1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111967244) has the molecular formula C15H29IN4O and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111967244
Molecular FormulaC15H29IN4O
Molecular Weight408.33 g/mol
Exact Mass408.14
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccn(C)c1.I
InChIInChI=1S/C15H28N4O.HI/c1-4-5-10-20-11-6-8-17-15(16-2)18-12-14-7-9-19(3)13-14;/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyMWYJUUPTDPCEOS-UHFFFAOYSA-N
XLogP2.51
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111773994
1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111763953
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111967244) is 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccn(C)c1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MWYJUUPTDPCEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O.HI/c1-4-5-10-20-11-6-8-17-15(16-2)18-12-14-7-9-19(3)13-14;/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 408.33 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111967244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).