2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide

C12H27IN4O2S — CID 111869847

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C12H26N4O2S.HI/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-19(17,18)4-2;/h11,16H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyYWYJJXPECJCXEP-UHFFFAOYSA-N
MW418.35 g/mol
LogP0.90
Rot. Bonds9

About 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide

2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide (PubChem CID 111869847) has the molecular formula C12H27IN4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
PubChem CID111869847
Molecular FormulaC12H27IN4O2S
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C12H26N4O2S.HI/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-19(17,18)4-2;/h11,16H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyYWYJJXPECJCXEP-UHFFFAOYSA-N
XLogP0.90
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388017
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928140
1-(3-anilinopropyl)-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111868451
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide (CID 111869847) is 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CC1)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The InChIKey is YWYJJXPECJCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S.HI/c1-3-13-12(15-10-11-6-7-11)14-8-5-9-16-19(17,18)4-2;/h11,16H,3-10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide has a molecular weight of 418.35 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111869847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).