3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H23IN4O — CID 111272436

IUPAC3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H22N4O.HI/c1-21-19(22-13-16-6-4-15(12-20)5-7-16)23(2)14-17-8-10-18(24-3)11-9-17;/h4-11H,13-14H2,1-3H3,(H,21,22);1H
InChIKeyNFVLJWVKPAJIMN-UHFFFAOYSA-N
MW450.32 g/mol
LogP3.39
Rot. Bonds5

About 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111272436) has the molecular formula C19H23IN4O and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111272436
Molecular FormulaC19H23IN4O
Molecular Weight450.32 g/mol
Exact Mass450.09
IUPAC Name3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H22N4O.HI/c1-21-19(22-13-16-6-4-15(12-20)5-7-16)23(2)14-17-8-10-18(24-3)11-9-17;/h4-11H,13-14H2,1-3H3,(H,21,22);1H
InChIKeyNFVLJWVKPAJIMN-UHFFFAOYSA-N
XLogP3.39
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.39
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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
CID 111368033
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111272796
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111272436) is 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NFVLJWVKPAJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.HI/c1-21-19(22-13-16-6-4-15(12-20)5-7-16)23(2)14-17-8-10-18(24-3)11-9-17;/h4-11H,13-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111272436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).