1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C18H26N4S — CID 111898823

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)NCc1ccc(C)s1
InChIInChI=1S/C18H26N4S/c1-14-5-10-17(23-14)13-21-18(19-2)20-12-11-15-6-8-16(9-7-15)22(3)4/h5-10H,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyQAZXCSDLRYCAIQ-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898823) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898823
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)NCc1ccc(C)s1
InChIInChI=1S/C18H26N4S/c1-14-5-10-17(23-14)13-21-18(19-2)20-12-11-15-6-8-16(9-7-15)22(3)4/h5-10H,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyQAZXCSDLRYCAIQ-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111898508
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
1-[(4-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111875709
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899155
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853019
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898480

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898823) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCc1ccc(N(C)C)cc1)NCc1ccc(C)s1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is QAZXCSDLRYCAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-14-5-10-17(23-14)13-21-18(19-2)20-12-11-15-6-8-16(9-7-15)22(3)4/h5-10H,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 330.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).