1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C16H34IN5O3S — CID 111147612

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C16H33N5O3S.HI/c1-4-17-16(18-10-7-13-20-12-6-9-15(20)22)19-11-8-14-21(5-2)25(3,23)24;/h4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyAWCWKKUZMYIRLO-UHFFFAOYSA-N
MW503.45 g/mol
LogP0.84
Rot. Bonds11

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147612) has the molecular formula C16H34IN5O3S and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111147612
Molecular FormulaC16H34IN5O3S
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C16H33N5O3S.HI/c1-4-17-16(18-10-7-13-20-12-6-9-15(20)22)19-11-8-14-21(5-2)25(3,23)24;/h4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyAWCWKKUZMYIRLO-UHFFFAOYSA-N
XLogP0.84
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 50.84
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-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146854
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111146906
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
CID 111147851

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147612) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCCN(CC)S(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is AWCWKKUZMYIRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3S.HI/c1-4-17-16(18-10-7-13-20-12-6-9-15(20)22)19-11-8-14-21(5-2)25(3,23)24;/h4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 0.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).