3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C22H32N4O2 — CID 111271539

IUPAC3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C22H32N4O2/c1-23-22(26(4)17-18-10-12-20(27-5)13-11-18)24-16-19-8-6-7-9-21(19)28-15-14-25(2)3/h6-13H,14-17H2,1-5H3,(H,23,24)
InChIKeyYCZLFSKFCLYWSK-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.84
Rot. Bonds9

About 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111271539) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111271539
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C22H32N4O2/c1-23-22(26(4)17-18-10-12-20(27-5)13-11-18)24-16-19-8-6-7-9-21(19)28-15-14-25(2)3/h6-13H,14-17H2,1-5H3,(H,23,24)
InChIKeyYCZLFSKFCLYWSK-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.84
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-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732247
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
3-[[2-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271440
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111242282
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111272741
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111271539) is 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccccc1OCCN(C)C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is YCZLFSKFCLYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-23-22(26(4)17-18-10-12-20(27-5)13-11-18)24-16-19-8-6-7-9-21(19)28-15-14-25(2)3/h6-13H,14-17H2,1-5H3,(H,23,24).
What are the key properties of 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 384.52 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111271539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).