N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C20H40N4O4S — CID 109448571

IUPACN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H40N4O4S/c1-4-21-20(22-12-8-13-23(3)29(25,26)5-2)24-14-10-18(11-15-24)28-17-19-9-6-7-16-27-19/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyXBLZJDVLWRYZAV-UHFFFAOYSA-N
MW432.63 g/mol
LogP1.67
Rot. Bonds10

About N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448571) has the molecular formula C20H40N4O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448571
Molecular FormulaC20H40N4O4S
Molecular Weight432.63 g/mol
Exact Mass432.28
IUPAC NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H40N4O4S/c1-4-21-20(22-12-8-13-23(3)29(25,26)5-2)24-14-10-18(11-15-24)28-17-19-9-6-7-16-27-19/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyXBLZJDVLWRYZAV-UHFFFAOYSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 51.67
H-Bond Donors ≤ 51
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'-[3-(dipropylamino)propyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449459
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448546
N'-[4-(diethylamino)butyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449991
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]acetamide
CID 109447633
N-ethyl-N'-(2-methylsulfonylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447116
N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447554
N-ethyl-N'-(4-methylsulfanylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448496
N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447682

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448571) is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is XBLZJDVLWRYZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O4S/c1-4-21-20(22-12-8-13-23(3)29(25,26)5-2)24-14-10-18(11-15-24)28-17-19-9-6-7-16-27-19/h18-19H,4-17H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 432.63 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).