1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C14H31IN4O3S — CID 110974734

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC.I
InChIInChI=1S/C14H30N4O3S.HI/c1-4-15-14(16-8-5-11-21-2)17-12-13-6-9-18(10-7-13)22(3,19)20;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyZXMVIIIRYNSJFW-UHFFFAOYSA-N
MW462.40 g/mol
LogP0.87
Rot. Bonds8

About 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110974734) has the molecular formula C14H31IN4O3S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID110974734
Molecular FormulaC14H31IN4O3S
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC.I
InChIInChI=1S/C14H30N4O3S.HI/c1-4-15-14(16-8-5-11-21-2)17-12-13-6-9-18(10-7-13)22(3,19)20;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyZXMVIIIRYNSJFW-UHFFFAOYSA-N
XLogP0.87
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
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-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559711
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395881
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111279802
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111892320
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 110974734) is 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC.I.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZXMVIIIRYNSJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S.HI/c1-4-15-14(16-8-5-11-21-2)17-12-13-6-9-18(10-7-13)22(3,19)20;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110974734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).