1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C17H31IN4O — CID 111183775

IUPAC1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCc1ccc(OC)cc1)C(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-6-21(14(2)3)12-11-19-17(18-4)20-13-15-7-9-16(22-5)10-8-15;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyWVCJUCSDOHUCAW-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.71
Rot. Bonds8

About 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111183775) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111183775
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCc1ccc(OC)cc1)C(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-6-21(14(2)3)12-11-19-17(18-4)20-13-15-7-9-16(22-5)10-8-15;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyWVCJUCSDOHUCAW-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111184138
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394216
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781842
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970160

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111183775) is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CCN/C(=N\C)NCc1ccc(OC)cc1)C(C)C.I.
What is the InChIKey of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WVCJUCSDOHUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-6-21(14(2)3)12-11-19-17(18-4)20-13-15-7-9-16(22-5)10-8-15;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111183775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).