1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine

C21H37N5O3S — CID 111308896

IUPAC1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNS(=O)(=O)CC
InChIInChI=1S/C21H37N5O3S/c1-4-22-21(23-13-14-25-30(27,28)5-2)24-17-20(26-15-7-6-8-16-26)18-9-11-19(29-3)12-10-18/h9-12,20,25H,4-8,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyRRXOKOWNMAANHP-UHFFFAOYSA-N
MW439.63 g/mol
LogP1.72
Rot. Bonds11

About 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine (PubChem CID 111308896) has the molecular formula C21H37N5O3S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
PubChem CID111308896
Molecular FormulaC21H37N5O3S
Molecular Weight439.63 g/mol
Exact Mass439.26
IUPAC Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNS(=O)(=O)CC
InChIInChI=1S/C21H37N5O3S/c1-4-22-21(23-13-14-25-30(27,28)5-2)24-17-20(26-15-7-6-8-16-26)18-9-11-19(29-3)12-10-18/h9-12,20,25H,4-8,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyRRXOKOWNMAANHP-UHFFFAOYSA-N
XLogP1.72
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 51.72
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111292205
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine (CID 111308896) is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine?
The InChIKey is RRXOKOWNMAANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S/c1-4-22-21(23-13-14-25-30(27,28)5-2)24-17-20(26-15-7-6-8-16-26)18-9-11-19(29-3)12-10-18/h9-12,20,25H,4-8,13-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine?
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine has a molecular weight of 439.63 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine is sourced from PubChem (CID 111308896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).