1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C18H42IN5O — CID 111691909

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H41N5O.HI/c1-16(2)23(17(3)4)13-9-11-21-18(19-5)20-10-8-12-22(6)14-15-24-7;/h16-17H,8-15H2,1-7H3,(H2,19,20,21);1H
InChIKeyQXIWUMCEWYJKQD-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.25
Rot. Bonds13

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691909) has the molecular formula C18H42IN5O and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111691909
Molecular FormulaC18H42IN5O
Molecular Weight471.47 g/mol
Exact Mass471.24
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H41N5O.HI/c1-16(2)23(17(3)4)13-9-11-21-18(19-5)20-10-8-12-22(6)14-15-24-7;/h16-17H,8-15H2,1-7H3,(H2,19,20,21);1H
InChIKeyQXIWUMCEWYJKQD-UHFFFAOYSA-N
XLogP2.25
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2,3-dimethylguanidine;hydroiodide
CID 110927292
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943140
1-hexyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111161319
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225380
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691909) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QXIWUMCEWYJKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N5O.HI/c1-16(2)23(17(3)4)13-9-11-21-18(19-5)20-10-8-12-22(6)14-15-24-7;/h16-17H,8-15H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 471.47 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).