3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide

C22H26BrN3O3 — CID 55659969

IUPAC3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCc1cccc(C(CNC(=O)CNC(=O)c2cccc(Br)c2)N2CCOCC2)c1
InChIInChI=1S/C22H26BrN3O3/c1-16-4-2-5-17(12-16)20(26-8-10-29-11-9-26)14-24-21(27)15-25-22(28)18-6-3-7-19(23)13-18/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyBIFVQFAUNPONSL-UHFFFAOYSA-N
MW460.37 g/mol
LogP2.68
Rot. Bonds7

About 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide (PubChem CID 55659969) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
PubChem CID55659969
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCc1cccc(C(CNC(=O)CNC(=O)c2cccc(Br)c2)N2CCOCC2)c1
InChIInChI=1S/C22H26BrN3O3/c1-16-4-2-5-17(12-16)20(26-8-10-29-11-9-26)14-24-21(27)15-25-22(28)18-6-3-7-19(23)13-18/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyBIFVQFAUNPONSL-UHFFFAOYSA-N
XLogP2.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-[2-[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 95143165
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CID 112506492
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CID 110304128
(2R)-2-amino-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 119849688
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide (CID 55659969) is 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide is Cc1cccc(C(CNC(=O)CNC(=O)c2cccc(Br)c2)N2CCOCC2)c1.
What is the InChIKey of 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is BIFVQFAUNPONSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-16-4-2-5-17(12-16)20(26-8-10-29-11-9-26)14-24-21(27)15-25-22(28)18-6-3-7-19(23)13-18/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 460.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).