N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide

C23H29ClN4O3 — CID 40947872

IUPACN'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C
InChIInChI=1S/C23H29ClN4O3/c1-27(2)20(16-7-9-19-15(12-16)6-5-11-28(19)3)14-25-22(29)23(30)26-18-13-17(24)8-10-21(18)31-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyYZTBTQBLNRPFOR-FQEVSTJZSA-N
MW444.96 g/mol
LogP3.09
Rot. Bonds6

About N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide

N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide (PubChem CID 40947872) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide
PubChem CID40947872
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C
InChIInChI=1S/C23H29ClN4O3/c1-27(2)20(16-7-9-19-15(12-16)6-5-11-28(19)3)14-25-22(29)23(30)26-18-13-17(24)8-10-21(18)31-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyYZTBTQBLNRPFOR-FQEVSTJZSA-N
XLogP3.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16802064
N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methoxyphenyl)oxamide
CID 40890480
N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 40947890
N-[(2S)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 40947892
N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 41234158
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 40890318
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-fluorophenyl)oxamide
CID 40890402
N-[(2S)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 40947898
N'-(2-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955890
5-chloro-2-methoxy-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577313
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 40890464
N'-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-(2-methoxyethyl)oxamide
CID 40890350

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide?
The IUPAC name of N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide (CID 40947872) is N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide is COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C.
What is the InChIKey of N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide?
The InChIKey is YZTBTQBLNRPFOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-27(2)20(16-7-9-19-15(12-16)6-5-11-28(19)3)14-25-22(29)23(30)26-18-13-17(24)8-10-21(18)31-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide?
N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide has a molecular weight of 444.96 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide is sourced from PubChem (CID 40947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).