4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide

C20H22BrN3O3 — CID 18279247

IUPAC4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C20H22BrN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-17-3-1-2-4-18(17)24-11-13-27-14-12-24/h1-8H,9-14H2,(H,22,26)(H,23,25)
InChIKeyDXLDWTCVFPSHSW-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.04
Rot. Bonds6

About 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide

4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide (PubChem CID 18279247) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide
PubChem CID18279247
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C20H22BrN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-17-3-1-2-4-18(17)24-11-13-27-14-12-24/h1-8H,9-14H2,(H,22,26)(H,23,25)
InChIKeyDXLDWTCVFPSHSW-UHFFFAOYSA-N
XLogP3.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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CID 9835852
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CID 898411
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CID 960143
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide (CID 18279247) is 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCOCC1.
What is the InChIKey of 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide?
The InChIKey is DXLDWTCVFPSHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-17-3-1-2-4-18(17)24-11-13-27-14-12-24/h1-8H,9-14H2,(H,22,26)(H,23,25).
What are the key properties of 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide?
4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide has a molecular weight of 432.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide is sourced from PubChem (CID 18279247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).