N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide

C21H25N3O3 — CID 95235903

IUPACN'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CCCN2C
InChIInChI=1S/C21H25N3O3/c1-14(17-8-4-5-9-19(17)27-3)22-20(25)21(26)23-16-10-11-18-15(13-16)7-6-12-24(18)2/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKOCYSFXZMLMHBB-AWEZNQCLSA-N
MW367.45 g/mol
LogP2.89
Rot. Bonds4

About N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide

N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide (PubChem CID 95235903) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide.

Molecular Properties

Compound NameN'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
PubChem CID95235903
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CCCN2C
InChIInChI=1S/C21H25N3O3/c1-14(17-8-4-5-9-19(17)27-3)22-20(25)21(26)23-16-10-11-18-15(13-16)7-6-12-24(18)2/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKOCYSFXZMLMHBB-AWEZNQCLSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(1R)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
CID 95053274
N-(1-benzothiophen-5-yl)-N'-[1-(2-methoxyphenyl)ethyl]oxamide
CID 56795686
2-(2-methoxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)acetamide
CID 110729357
N-[2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16802064
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]acetamide
CID 26012367
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
(2R)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 99587635
N-(3-methoxyphenyl)-1-methyl-3,4-dihydro-2H-quinolin-6-amine
CID 82537025
N-[1-(4-methoxyphenyl)ethyl]-1-methyl-3,4-dihydro-2H-quinolin-6-amine
CID 82538735
1-(3-hydroxybutyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111336905

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide?
The IUPAC name of N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide (CID 95235903) is N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide.
What is the SMILES notation for N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide?
The canonical SMILES for N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide is COc1ccccc1[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CCCN2C.
What is the InChIKey of N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide?
The InChIKey is KOCYSFXZMLMHBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(17-8-4-5-9-19(17)27-3)22-20(25)21(26)23-16-10-11-18-15(13-16)7-6-12-24(18)2/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide?
N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide has a molecular weight of 367.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)oxamide is sourced from PubChem (CID 95235903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).