3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

C17H31IN4O — CID 111288922

IUPAC3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C17H30N4O.HI/c1-15-6-8-16(9-7-15)14-21(4)17(18-2)19-10-11-20(3)12-13-22-5;/h6-9H,10-14H2,1-5H3,(H,18,19);1H
InChIKeyALRZUSPTQZSKBD-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.20
Rot. Bonds8

About 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111288922) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111288922
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C17H30N4O.HI/c1-15-6-8-16(9-7-15)14-21(4)17(18-2)19-10-11-20(3)12-13-22-5;/h6-9H,10-14H2,1-5H3,(H,18,19);1H
InChIKeyALRZUSPTQZSKBD-UHFFFAOYSA-N
XLogP2.20
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288870
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243483
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293128
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111288922) is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCOC)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ALRZUSPTQZSKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-15-6-8-16(9-7-15)14-21(4)17(18-2)19-10-11-20(3)12-13-22-5;/h6-9H,10-14H2,1-5H3,(H,18,19);1H.
What are the key properties of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).