1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C17H31IN4O — CID 111606966

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)NCC(C)(C)OC.I
InChIInChI=1S/C17H30N4O.HI/c1-17(2,22-6)13-20-16(18-3)19-11-14-9-7-8-10-15(14)12-21(4)5;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyKKZSLPYPFHJTRM-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.46
Rot. Bonds7

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606966) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606966
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)NCC(C)(C)OC.I
InChIInChI=1S/C17H30N4O.HI/c1-17(2,22-6)13-20-16(18-3)19-11-14-9-7-8-10-15(14)12-21(4)5;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyKKZSLPYPFHJTRM-UHFFFAOYSA-N
XLogP2.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.46
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-methoxy-2-methylpropyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111605668
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606454
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978989
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002438
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606608
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606966) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C)NCC(C)(C)OC.I.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is KKZSLPYPFHJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-17(2,22-6)13-20-16(18-3)19-11-14-9-7-8-10-15(14)12-21(4)5;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).