1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine

C20H28N4 — CID 111636007

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N4/c1-5-17-8-6-7-9-18(17)15-23-20(21-2)22-14-16-10-12-19(13-11-16)24(3)4/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyRGQBCALHFUIDOG-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.18
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine

1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine (PubChem CID 111636007) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
PubChem CID111636007
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N4/c1-5-17-8-6-7-9-18(17)15-23-20(21-2)22-14-16-10-12-19(13-11-16)24(3)4/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyRGQBCALHFUIDOG-UHFFFAOYSA-N
XLogP3.18
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(2-ethylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111635612
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790113
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine (CID 111636007) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine is CCc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine?
The InChIKey is RGQBCALHFUIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-5-17-8-6-7-9-18(17)15-23-20(21-2)22-14-16-10-12-19(13-11-16)24(3)4/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine?
1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine has a molecular weight of 324.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111636007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).