1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C19H28N4S — CID 111718990

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1ccsc1
InChIInChI=1S/C19H28N4S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-24-15-18/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyUTRMVOQCWFNOOQ-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.32
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111718990) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111718990
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1ccsc1
InChIInChI=1S/C19H28N4S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-24-15-18/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyUTRMVOQCWFNOOQ-UHFFFAOYSA-N
XLogP3.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111719775
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine
CID 111719378
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111719763
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111719256
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111718990) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1ccsc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is UTRMVOQCWFNOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-24-15-18/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 344.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111718990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).