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

C21H30N4O — CID 111282667

IUPAC3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H30N4O/c1-22-21(25(4)16-18-8-6-7-9-20(18)26-5)23-15-14-17-10-12-19(13-11-17)24(2)3/h6-13H,14-16H2,1-5H3,(H,22,23)
InChIKeyBLOFZKWYJCTEGN-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.01
Rot. Bonds7

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

3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111282667) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111282667
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H30N4O/c1-22-21(25(4)16-18-8-6-7-9-20(18)26-5)23-15-14-17-10-12-19(13-11-17)24(2)3/h6-13H,14-16H2,1-5H3,(H,22,23)
InChIKeyBLOFZKWYJCTEGN-UHFFFAOYSA-N
XLogP3.01
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
CID 111281989
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111282667) is 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCCc1ccc(N(C)C)cc1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is BLOFZKWYJCTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-22-21(25(4)16-18-8-6-7-9-20(18)26-5)23-15-14-17-10-12-19(13-11-17)24(2)3/h6-13H,14-16H2,1-5H3,(H,22,23).
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 354.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111282667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).