1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C19H28N4S — CID 111893965

IUPAC1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCc1sccc1C
InChIInChI=1S/C19H28N4S/c1-16-10-13-24-18(16)14-22-19(20-2)21-11-7-12-23(3)15-17-8-5-4-6-9-17/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyAKKQMDFFKKWZSS-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.24
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893965) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893965
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCc1sccc1C
InChIInChI=1S/C19H28N4S/c1-16-10-13-24-18(16)14-22-19(20-2)21-11-7-12-23(3)15-17-8-5-4-6-9-17/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyAKKQMDFFKKWZSS-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893848
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893796
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376920
1-[3-[benzyl(methyl)amino]propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111870458
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899155
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893965) is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCCN(C)Cc1ccccc1)NCc1sccc1C.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is AKKQMDFFKKWZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-16-10-13-24-18(16)14-22-19(20-2)21-11-7-12-23(3)15-17-8-5-4-6-9-17/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 344.53 g/mol, XLogP of 3.24, 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]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).