1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C22H39IN4O3S — CID 111368488

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-23-22(25-15-21-17-26(12-13-29-21)16-19(2)3)24-11-8-14-30(27,28)18-20-9-6-5-7-10-20;/h5-7,9-10,19,21H,4,8,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyRREDXVQFCNMZPZ-UHFFFAOYSA-N
MW566.55 g/mol
LogP2.52
Rot. Bonds11

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111368488) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111368488
Molecular FormulaC22H39IN4O3S
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-23-22(25-15-21-17-26(12-13-29-21)16-19(2)3)24-11-8-14-30(27,28)18-20-9-6-5-7-10-20;/h5-7,9-10,19,21H,4,8,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyRREDXVQFCNMZPZ-UHFFFAOYSA-N
XLogP2.52
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369133
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111797012
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111831419
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369988
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-(3-cyclopropylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111796988
N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111369790
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369388
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111369209
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767173

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111368488) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RREDXVQFCNMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-4-23-22(25-15-21-17-26(12-13-29-21)16-19(2)3)24-11-8-14-30(27,28)18-20-9-6-5-7-10-20;/h5-7,9-10,19,21H,4,8,11-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).