4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide

C18H16BrClN2O4 — CID 39820563

IUPAC4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H16BrClN2O4/c19-12-3-1-11(2-4-12)18(24)21-6-5-17(23)22-14-10-16-15(9-13(14)20)25-7-8-26-16/h1-4,9-10H,5-8H2,(H,21,24)(H,22,23)
InChIKeyQBUQTVGWHDPHAK-UHFFFAOYSA-N
MW439.69 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide (PubChem CID 39820563) has the molecular formula C18H16BrClN2O4 and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide
PubChem CID39820563
Molecular FormulaC18H16BrClN2O4
Molecular Weight439.69 g/mol
Exact Mass438.00
IUPAC Name4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H16BrClN2O4/c19-12-3-1-11(2-4-12)18(24)21-6-5-17(23)22-14-10-16-15(9-13(14)20)25-7-8-26-16/h1-4,9-10H,5-8H2,(H,21,24)(H,22,23)
InChIKeyQBUQTVGWHDPHAK-UHFFFAOYSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide with MolForge

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Related Compounds

4-bromo-N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]benzamide
CID 26239604
4-bromo-N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]benzamide
CID 7961221
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
N'-(4-bromobenzoyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 1283505
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191558
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30300204

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide (CID 39820563) is 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is QBUQTVGWHDPHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O4/c19-12-3-1-11(2-4-12)18(24)21-6-5-17(23)22-14-10-16-15(9-13(14)20)25-7-8-26-16/h1-4,9-10H,5-8H2,(H,21,24)(H,22,23).
What are the key properties of 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 439.69 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 39820563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).