2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H31IN4O — CID 111235808

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NC(C)COC.I
InChIInChI=1S/C17H30N4O.HI/c1-6-18-17(20-14(2)13-22-5)19-11-15-9-7-8-10-16(15)12-21(3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyUAXLVMSMAUYCNK-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.46
Rot. Bonds8

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111235808) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111235808
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NC(C)COC.I
InChIInChI=1S/C17H30N4O.HI/c1-6-18-17(20-14(2)13-22-5)19-11-15-9-7-8-10-16(15)12-21(3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyUAXLVMSMAUYCNK-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127193
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234892
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234893
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683345
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891517
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236465
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111235808) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C)NC(C)COC.I.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is UAXLVMSMAUYCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-6-18-17(20-14(2)13-22-5)19-11-15-9-7-8-10-16(15)12-21(3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111235808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).