2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide

C20H33N5O4S — CID 111991831

IUPAC2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1
InChIInChI=1S/C20H33N5O4S/c1-3-12-30(27,28)25-10-8-17(9-11-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)29-15-19(21)26/h5-7,13,17H,3-4,8-12,14-15H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeySKKKGXUDJOKHCE-UHFFFAOYSA-N
MW439.58 g/mol
LogP0.81
Rot. Bonds10

About 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111991831) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111991831
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1
InChIInChI=1S/C20H33N5O4S/c1-3-12-30(27,28)25-10-8-17(9-11-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)29-15-19(21)26/h5-7,13,17H,3-4,8-12,14-15H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeySKKKGXUDJOKHCE-UHFFFAOYSA-N
XLogP0.81
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111993955
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111993349
2-[3-[[[ethylamino-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992296
2-[3-[[[ethylamino-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111994933
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111993348
2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111994860
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
ethyl 4-[[N'-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328068
2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998362
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide (CID 111991831) is 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide is CCCS(=O)(=O)N1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1.
What is the InChIKey of 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is SKKKGXUDJOKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-3-12-30(27,28)25-10-8-17(9-11-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)29-15-19(21)26/h5-7,13,17H,3-4,8-12,14-15H2,1-2H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 439.58 g/mol, XLogP of 0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111991831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).