1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C19H29N5S — CID 111719256

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnc(C)s1
InChIInChI=1S/C19H29N5S/c1-15(24(4)14-17-8-6-5-7-9-17)10-11-21-19(20-3)23-13-18-12-22-16(2)25-18/h5-9,12,15H,10-11,13-14H2,1-4H3,(H2,20,21,23)
InChIKeyONMFQWOEYLCMAO-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.03
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111719256) has the molecular formula C19H29N5S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111719256
Molecular FormulaC19H29N5S
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnc(C)s1
InChIInChI=1S/C19H29N5S/c1-15(24(4)14-17-8-6-5-7-9-17)10-11-21-19(20-3)23-13-18-12-22-16(2)25-18/h5-9,12,15H,10-11,13-14H2,1-4H3,(H2,20,21,23)
InChIKeyONMFQWOEYLCMAO-UHFFFAOYSA-N
XLogP3.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

1-(3,3-diphenylpropyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111233819
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111719775
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111719596
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227976
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine
CID 111719378
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111719256) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnc(C)s1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is ONMFQWOEYLCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S/c1-15(24(4)14-17-8-6-5-7-9-17)10-11-21-19(20-3)23-13-18-12-22-16(2)25-18/h5-9,12,15H,10-11,13-14H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 359.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111719256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).