1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

C19H32N4O2S — CID 111719326

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C19H32N4O2S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-26(24,25)15-18/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWFQHEWSPVUILEZ-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.50
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 111719326) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
PubChem CID111719326
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C19H32N4O2S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-26(24,25)15-18/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWFQHEWSPVUILEZ-UHFFFAOYSA-N
XLogP1.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.50
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-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
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-methylcyclopropyl)guanidine
CID 111719476
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390198
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (CID 111719326) is 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is WFQHEWSPVUILEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-16(23(3)14-17-7-5-4-6-8-17)9-11-21-19(20-2)22-13-18-10-12-26(24,25)15-18/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 380.56 g/mol, XLogP of 1.50, 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]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111719326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).