1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H27IN4O — CID 111139408

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC1CCCO1.I
InChIInChI=1S/C16H26N4O.HI/c1-17-16(19-12-15-5-4-10-21-15)18-11-13-6-8-14(9-7-13)20(2)3;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyJIGHXPYHLOVHLS-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.21
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139408) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139408
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC1CCCO1.I
InChIInChI=1S/C16H26N4O.HI/c1-17-16(19-12-15-5-4-10-21-15)18-11-13-6-8-14(9-7-13)20(2)3;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyJIGHXPYHLOVHLS-UHFFFAOYSA-N
XLogP2.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138301
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
N-ethyl-4-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139475
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139408) is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N(C)C)cc1)NCC1CCCO1.I.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JIGHXPYHLOVHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-17-16(19-12-15-5-4-10-21-15)18-11-13-6-8-14(9-7-13)20(2)3;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).