2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide

C21H23Cl2N3O3 — CID 55342013

IUPAC2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
SMILESCCN(CC(=O)NC1=CC=C(C=C1)N2CCOCC2)C(=O)C3=C(C=CC(=C3)Cl)Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-2-25(21(28)18-13-15(22)3-8-19(18)23)14-20(27)24-16-4-6-17(7-5-16)26-9-11-29-12-10-26/h3-8,13H,2,9-12,14H2,1H3,(H,24,27)
InChIKeyCUEJHERYGTVGES-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.70
Rot. Bonds6

About 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide

2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide (PubChem CID 55342013) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
PubChem CID55342013
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.30 g/mol
Exact Mass435.11
IUPAC Name2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
SMILESCCN(CC(=O)NC1=CC=C(C=C1)N2CCOCC2)C(=O)C3=C(C=CC(=C3)Cl)Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-2-25(21(28)18-13-15(22)3-8-19(18)23)14-20(27)24-16-4-6-17(7-5-16)26-9-11-29-12-10-26/h3-8,13H,2,9-12,14H2,1H3,(H,24,27)
InChIKeyCUEJHERYGTVGES-UHFFFAOYSA-N
XLogP3.70
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity551

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide (CID 55342013) is 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide is CCN(CC(=O)NC1=CC=C(C=C1)N2CCOCC2)C(=O)C3=C(C=CC(=C3)Cl)Cl.
What is the InChIKey of 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide?
The InChIKey is CUEJHERYGTVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-2-25(21(28)18-13-15(22)3-8-19(18)23)14-20(27)24-16-4-6-17(7-5-16)26-9-11-29-12-10-26/h3-8,13H,2,9-12,14H2,1H3,(H,24,27).
What are the key properties of 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide?
2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide has a molecular weight of 436.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 55342013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).