N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide

C23H36N4O2 — CID 40949352

IUPACN'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@H](CNC(=O)C(=O)NC(C)(C)C)N3CCCCC3)ccc21
InChIInChI=1S/C23H36N4O2/c1-23(2,3)25-22(29)21(28)24-16-20(27-13-6-5-7-14-27)18-10-11-19-17(15-18)9-8-12-26(19)4/h10-11,15,20H,5-9,12-14,16H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyKJUKGOVCHCMGGX-FQEVSTJZSA-N
MW400.57 g/mol
LogP2.63
Rot. Bonds4

About N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide

N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide (PubChem CID 40949352) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
PubChem CID40949352
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC NameN'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@H](CNC(=O)C(=O)NC(C)(C)C)N3CCCCC3)ccc21
InChIInChI=1S/C23H36N4O2/c1-23(2,3)25-22(29)21(28)24-16-20(27-13-6-5-7-14-27)18-10-11-19-17(15-18)9-8-12-26(19)4/h10-11,15,20H,5-9,12-14,16H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyKJUKGOVCHCMGGX-FQEVSTJZSA-N
XLogP2.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 30578000
N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 30577631
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955940
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955936
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949366
N'-(2-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955890
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide (CID 40949352) is N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide is CN1CCCc2cc([C@H](CNC(=O)C(=O)NC(C)(C)C)N3CCCCC3)ccc21.
What is the InChIKey of N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide?
The InChIKey is KJUKGOVCHCMGGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-23(2,3)25-22(29)21(28)24-16-20(27-13-6-5-7-14-27)18-10-11-19-17(15-18)9-8-12-26(19)4/h10-11,15,20H,5-9,12-14,16H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide?
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide has a molecular weight of 400.57 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide is sourced from PubChem (CID 40949352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).