1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C17H38IN5O2S — CID 111388017

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C17H37N5O2S.HI/c1-4-18-17(19-10-6-12-21-25(23,24)5-2)20-11-7-13-22-14-8-16(3)9-15-22;/h16,21H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyVOOLCNOAYKCODB-UHFFFAOYSA-N
MW503.50 g/mol
LogP1.61
Rot. Bonds11

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111388017) has the molecular formula C17H38IN5O2S and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111388017
Molecular FormulaC17H38IN5O2S
Molecular Weight503.50 g/mol
Exact Mass503.18
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C17H37N5O2S.HI/c1-4-18-17(19-10-6-12-21-25(23,24)5-2)20-11-7-13-22-14-8-16(3)9-15-22;/h16,21H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyVOOLCNOAYKCODB-UHFFFAOYSA-N
XLogP1.61
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387833
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387906
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[(E)-pent-3-enyl]guanidine
CID 111587799
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111558986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111388017) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCC(C)CC1)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VOOLCNOAYKCODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2S.HI/c1-4-18-17(19-10-6-12-21-25(23,24)5-2)20-11-7-13-22-14-8-16(3)9-15-22;/h16,21H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 503.50 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111388017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).