2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C18H31IN4O3S — CID 111187414

IUPAC2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCN1CCOCC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-2-19-18(21-10-11-22-12-14-25-15-13-22)20-9-6-16-26(23,24)17-7-4-3-5-8-17;/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21);1H
InChIKeyJDMCRPJMQSADFB-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.36
Rot. Bonds9

About 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111187414) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111187414
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCN1CCOCC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-2-19-18(21-10-11-22-12-14-25-15-13-22)20-9-6-16-26(23,24)17-7-4-3-5-8-17;/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21);1H
InChIKeyJDMCRPJMQSADFB-UHFFFAOYSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.36
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

2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(3-phenoxypropyl)guanidine
CID 111187479
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936874
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111187414) is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is JDMCRPJMQSADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-2-19-18(21-10-11-22-12-14-25-15-13-22)20-9-6-16-26(23,24)17-7-4-3-5-8-17;/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111187414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).