1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C20H37IN4O — CID 111238656

IUPAC1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C20H36N4O.HI/c1-5-7-13-25-14-9-12-22-20(21-3)23-16-18-10-8-11-19(15-18)17-24(4)6-2;/h8,10-11,15H,5-7,9,12-14,16-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyUCNKENKUKARKFZ-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.63
Rot. Bonds12

About 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111238656) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111238656
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C20H36N4O.HI/c1-5-7-13-25-14-9-12-22-20(21-3)23-16-18-10-8-11-19(15-18)17-24(4)6-2;/h8,10-11,15H,5-7,9,12-14,16-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyUCNKENKUKARKFZ-UHFFFAOYSA-N
XLogP3.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.63
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

1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111239934
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975205
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881334

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111238656) is 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(CN(C)CC)c1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UCNKENKUKARKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-5-7-13-25-14-9-12-22-20(21-3)23-16-18-10-8-11-19(15-18)17-24(4)6-2;/h8,10-11,15H,5-7,9,12-14,16-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).