1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H31IN4O — CID 111250534

IUPAC1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C21H30N4O.HI/c1-16-9-11-18(12-10-16)20(25(3)4)15-24-21(22-2)23-14-17-7-6-8-19(13-17)26-5;/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNLJHFCBITGQBMT-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.59
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111250534) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111250534
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C21H30N4O.HI/c1-16-9-11-18(12-10-16)20(25(3)4)15-24-21(22-2)23-14-17-7-6-8-19(13-17)26-5;/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNLJHFCBITGQBMT-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.59
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-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876235
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250734
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111250534) is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCC(c1ccc(C)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NLJHFCBITGQBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-16-9-11-18(12-10-16)20(25(3)4)15-24-21(22-2)23-14-17-7-6-8-19(13-17)26-5;/h6-13,20H,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111250534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).