2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine

C21H38N4O2S — CID 111247879

IUPAC2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C21H38N4O2S/c1-6-22-21(24-14-15-25(18(2)3)19(4)5)23-13-10-16-28(26,27)17-20-11-8-7-9-12-20/h7-9,11-12,18-19H,6,10,13-17H2,1-5H3,(H2,22,23,24)
InChIKeyACSYCOKXMRDVAF-UHFFFAOYSA-N
MW410.63 g/mol
LogP2.67
Rot. Bonds12

About 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine

2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine (PubChem CID 111247879) has the molecular formula C21H38N4O2S and a molecular weight of 410.63 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
PubChem CID111247879
Molecular FormulaC21H38N4O2S
Molecular Weight410.63 g/mol
Exact Mass410.27
IUPAC Name2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C21H38N4O2S/c1-6-22-21(24-14-15-25(18(2)3)19(4)5)23-13-10-16-28(26,27)17-20-11-8-7-9-12-20/h7-9,11-12,18-19H,6,10,13-17H2,1-5H3,(H2,22,23,24)
InChIKeyACSYCOKXMRDVAF-UHFFFAOYSA-N
XLogP2.67
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 52.67
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'}

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Related Compounds

3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111248078
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714722

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine (CID 111247879) is 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The InChIKey is ACSYCOKXMRDVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2S/c1-6-22-21(24-14-15-25(18(2)3)19(4)5)23-13-10-16-28(26,27)17-20-11-8-7-9-12-20/h7-9,11-12,18-19H,6,10,13-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine has a molecular weight of 410.63 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine is sourced from PubChem (CID 111247879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).