N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide

C23H29ClN4O3 — CID 30774053

IUPACN-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-27(2)20-9-5-18(6-10-20)21(28-11-13-31-14-12-28)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyZGJKBAWPMMCVGQ-OAQYLSRUSA-N
MW444.96 g/mol
LogP2.21
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide

N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide (PubChem CID 30774053) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
PubChem CID30774053
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-27(2)20-9-5-18(6-10-20)21(28-11-13-31-14-12-28)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyZGJKBAWPMMCVGQ-OAQYLSRUSA-N
XLogP2.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.21
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'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 7644864
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18583629
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835189
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835185
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 30774140
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7644945
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644905
N'-(2-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583650
N-[(4-chlorophenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932433
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-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide (CID 30774053) is N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
The InChIKey is ZGJKBAWPMMCVGQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-27(2)20-9-5-18(6-10-20)21(28-11-13-31-14-12-28)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide?
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide has a molecular weight of 444.96 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide is sourced from PubChem (CID 30774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).