(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

C33H50N4O2 — CID 139404957

IUPAC(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CCCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C33H50N4O2/c1-25-16-14-17-26(2)31(25)34-30(38)24-36(5)21-11-8-6-7-9-12-22-37-23-13-10-20-29(37)33(39)35-32-27(3)18-15-19-28(32)4/h14-19,29H,6-13,20-24H2,1-5H3,(H,34,38)(H,35,39)/t29-/m0/s1
InChIKeyZCVFPWISAYAUQC-LJAQVGFWSA-N
MW534.79 g/mol
LogP6.62
Rot. Bonds14

About (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide (PubChem CID 139404957) has the molecular formula C33H50N4O2 and a molecular weight of 534.79 g/mol. Its IUPAC name is (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
PubChem CID139404957
Molecular FormulaC33H50N4O2
Molecular Weight534.79 g/mol
Exact Mass534.39
IUPAC Name(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CCCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C33H50N4O2/c1-25-16-14-17-26(2)31(25)34-30(38)24-36(5)21-11-8-6-7-9-12-22-37-23-13-10-20-29(37)33(39)35-32-27(3)18-15-19-28(32)4/h14-19,29H,6-13,20-24H2,1-5H3,(H,34,38)(H,35,39)/t29-/m0/s1
InChIKeyZCVFPWISAYAUQC-LJAQVGFWSA-N
XLogP6.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide with MolForge

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Related Compounds

1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104
(2S)-N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 156775866
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
CID 139406977
1-butyl-N-[2-(fluoromethyl)-6-methylphenyl]piperidine-2-carboxamide
CID 122503909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide (CID 139404957) is (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)CCCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide?
The InChIKey is ZCVFPWISAYAUQC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H50N4O2/c1-25-16-14-17-26(2)31(25)34-30(38)24-36(5)21-11-8-6-7-9-12-22-37-23-13-10-20-29(37)33(39)35-32-27(3)18-15-19-28(32)4/h14-19,29H,6-13,20-24H2,1-5H3,(H,34,38)(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide?
(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide has a molecular weight of 534.79 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide is sourced from PubChem (CID 139404957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).