1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C18H37N5O3S — CID 111348022

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C18H37N5O3S/c1-4-19-18(20-12-9-14-22(3)27(25,26)5-2)21-13-10-16-23-15-8-6-7-11-17(23)24/h4-16H2,1-3H3,(H2,19,20,21)
InChIKeyBIMCVVXPPGHQAY-UHFFFAOYSA-N
MW403.59 g/mol
LogP1.01
Rot. Bonds11

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348022) has the molecular formula C18H37N5O3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348022
Molecular FormulaC18H37N5O3S
Molecular Weight403.59 g/mol
Exact Mass403.26
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C18H37N5O3S/c1-4-19-18(20-12-9-14-22(3)27(25,26)5-2)21-13-10-16-23-15-8-6-7-11-17(23)24/h4-16H2,1-3H3,(H2,19,20,21)
InChIKeyBIMCVVXPPGHQAY-UHFFFAOYSA-N
XLogP1.01
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 51.01
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

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147612
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347894
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348209
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348022) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is BIMCVVXPPGHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3S/c1-4-19-18(20-12-9-14-22(3)27(25,26)5-2)21-13-10-16-23-15-8-6-7-11-17(23)24/h4-16H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 403.59 g/mol, XLogP of 1.01, 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-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).