N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide

C20H33N3O3S — CID 3245067

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1
InChIInChI=1S/C20H33N3O3S/c1-4-22(19-11-6-9-17(3)15-19)13-8-12-21-20(24)18-10-7-14-23(16-18)27(25,26)5-2/h6,9,11,15,18H,4-5,7-8,10,12-14,16H2,1-3H3,(H,21,24)
InChIKeyTWMTXWNEIMSPJR-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.39
Rot. Bonds9

About N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 3245067) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID3245067
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1
InChIInChI=1S/C20H33N3O3S/c1-4-22(19-11-6-9-17(3)15-19)13-8-12-21-20(24)18-10-7-14-23(16-18)27(25,26)5-2/h6,9,11,15,18H,4-5,7-8,10,12-14,16H2,1-3H3,(H,21,24)
InChIKeyTWMTXWNEIMSPJR-UHFFFAOYSA-N
XLogP2.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Naluzotan
CID 11430856
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534812
N-(3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 2990495
N-(4-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 2991521
N-(3,4-difluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 19583486
N-(2,3-dimethylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 1081280
3-(4-Methyl-piperidin-1-yl)-N-m-tolyl-propionamide
CID 1149647
1-(ethylsulfonyl)-N-(3-fluorophenyl)-4-piperidinecarboxamide
CID 2953659
N-[3-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]acetamide
CID 8900561
Cyclopropanecarboxylic acid {3-[4-(4-cyclohexylmethanesulfonylamino-butyl)-piperazin-1-yl]-phenyl}-amide
CID 11511267
N-(3-{4-[4-(cyclohexylmethanesulfonyl-methyl-amino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 11518341
N-(3-oxo-3-{[3-(trifluoromethyl)phenyl]amino}propyl)-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17584548

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 3245067) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is TWMTXWNEIMSPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-22(19-11-6-9-17(3)15-19)13-8-12-21-20(24)18-10-7-14-23(16-18)27(25,26)5-2/h6,9,11,15,18H,4-5,7-8,10,12-14,16H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3245067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).