1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H34IN5O3S — CID 111374004

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C19H33N5O3S.HI/c1-3-20-19(21-9-6-10-23-28(2,25)26)22-15-17-7-4-5-8-18(17)16-24-11-13-27-14-12-24;/h4-5,7-8,23H,3,6,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyCZVPYTXMBMUBRU-UHFFFAOYSA-N
MW539.48 g/mol
LogP1.13
Rot. Bonds10

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374004) has the molecular formula C19H34IN5O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111374004
Molecular FormulaC19H34IN5O3S
Molecular Weight539.48 g/mol
Exact Mass539.14
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C19H33N5O3S.HI/c1-3-20-19(21-9-6-10-23-28(2,25)26)22-15-17-7-4-5-8-18(17)16-24-11-13-27-14-12-24;/h4-5,7-8,23H,3,6,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyCZVPYTXMBMUBRU-UHFFFAOYSA-N
XLogP1.13
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111374152
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375740
N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111374626
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374004) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CZVPYTXMBMUBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S.HI/c1-3-20-19(21-9-6-10-23-28(2,25)26)22-15-17-7-4-5-8-18(17)16-24-11-13-27-14-12-24;/h4-5,7-8,23H,3,6,9-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).