2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide

C19H35IN4O2S — CID 111719881

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-20-19(22-14-15-26(24,25)6-2)21-13-12-17(3)23(4)16-18-10-8-7-9-11-18;/h7-11,17H,5-6,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyDARBDDPYGXDYMN-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.50
Rot. Bonds11

About 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide

2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111719881) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
PubChem CID111719881
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-20-19(22-14-15-26(24,25)6-2)21-13-12-17(3)23(4)16-18-10-8-7-9-11-18;/h7-11,17H,5-6,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyDARBDDPYGXDYMN-UHFFFAOYSA-N
XLogP2.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (CID 111719881) is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCS(=O)(=O)CC.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is DARBDDPYGXDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-5-20-19(22-14-15-26(24,25)6-2)21-13-12-17(3)23(4)16-18-10-8-7-9-11-18;/h7-11,17H,5-6,12-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).