3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine

C21H26N4O2 — CID 111368033

IUPAC3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H26N4O2/c1-15-10-19(26-4)20(27-5)11-18(15)14-25(3)21(23-2)24-13-17-8-6-16(12-22)7-9-17/h6-11H,13-14H2,1-5H3,(H,23,24)
InChIKeyXVSBLAJAVQAWPH-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.09
Rot. Bonds6

About 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine

3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111368033) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111368033
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H26N4O2/c1-15-10-19(26-4)20(27-5)11-18(15)14-25(3)21(23-2)24-13-17-8-6-16(12-22)7-9-17/h6-11H,13-14H2,1-5H3,(H,23,24)
InChIKeyXVSBLAJAVQAWPH-UHFFFAOYSA-N
XLogP3.09
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111368059
3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111240938
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
CID 111503505
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine (CID 111368033) is 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCc1ccc(C#N)cc1)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is XVSBLAJAVQAWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-10-19(26-4)20(27-5)11-18(15)14-25(3)21(23-2)24-13-17-8-6-16(12-22)7-9-17/h6-11H,13-14H2,1-5H3,(H,23,24).
What are the key properties of 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine?
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 366.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111368033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).