3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide

C21H26BrN3O2 — CID 29090501

IUPAC3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)N2CCOCC2)cc1
InChIInChI=1S/C21H26BrN3O2/c1-24(2)19-8-6-16(7-9-19)20(25-10-12-27-13-11-25)15-23-21(26)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyGABAOKRJQHXJIM-HXUWFJFHSA-N
MW432.36 g/mol
LogP3.32
Rot. Bonds6

About 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide

3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide (PubChem CID 29090501) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
PubChem CID29090501
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)N2CCOCC2)cc1
InChIInChI=1S/C21H26BrN3O2/c1-24(2)19-8-6-16(7-9-19)20(25-10-12-27-13-11-25)15-23-21(26)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyGABAOKRJQHXJIM-HXUWFJFHSA-N
XLogP3.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575570
3-bromo-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812658
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 7496625
3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 55659969
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]butanamide
CID 7496635
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 7496860
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
3-chloro-N-[2-(4-ethylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 112506584

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide (CID 29090501) is 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide is CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)N2CCOCC2)cc1.
What is the InChIKey of 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide?
The InChIKey is GABAOKRJQHXJIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-24(2)19-8-6-16(7-9-19)20(25-10-12-27-13-11-25)15-23-21(26)17-4-3-5-18(22)14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide?
3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide has a molecular weight of 432.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide is sourced from PubChem (CID 29090501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).