N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide

C23H29ClN4O3 — CID 30774140

IUPACN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1
InChIInChI=1S/C23H29ClN4O3/c1-16-4-7-18(24)14-20(16)26-23(30)22(29)25-15-21(28-10-12-31-13-11-28)17-5-8-19(9-6-17)27(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyKEXLTTAASPENSF-OAQYLSRUSA-N
MW444.96 g/mol
LogP2.84
Rot. Bonds6

About N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide

N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide (PubChem CID 30774140) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
PubChem CID30774140
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1
InChIInChI=1S/C23H29ClN4O3/c1-16-4-7-18(24)14-20(16)26-23(30)22(29)25-15-21(28-10-12-31-13-11-28)17-5-8-19(9-6-17)27(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyKEXLTTAASPENSF-OAQYLSRUSA-N
XLogP2.84
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 ≤ 52.84
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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 18589313
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 7192699
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7192732
N'-(2-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583650
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 30774053
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644905
2,4-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 43956151
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7644897
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18583629
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-phenylethyl)oxamide
CID 7645008

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide (CID 30774140) is N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide is Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1.
What is the InChIKey of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The InChIKey is KEXLTTAASPENSF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-16-4-7-18(24)14-20(16)26-23(30)22(29)25-15-21(28-10-12-31-13-11-28)17-5-8-19(9-6-17)27(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1.
What are the key properties of N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide has a molecular weight of 444.96 g/mol, XLogP of 2.84, 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-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide is sourced from PubChem (CID 30774140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).