3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide

C21H19BrN2O4 — CID 78897431

IUPAC3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)NCC(O)c1ccco1
InChIInChI=1S/C21H19BrN2O4/c22-16-4-1-3-15(12-16)21(27)24-17-8-6-14(7-9-17)11-20(26)23-13-18(25)19-5-2-10-28-19/h1-10,12,18,25H,11,13H2,(H,23,26)(H,24,27)
InChIKeyUVAJRISWXHOJPZ-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.69
Rot. Bonds7

About 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide

3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide (PubChem CID 78897431) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide
PubChem CID78897431
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)NCC(O)c1ccco1
InChIInChI=1S/C21H19BrN2O4/c22-16-4-1-3-15(12-16)21(27)24-17-8-6-14(7-9-17)11-20(26)23-13-18(25)19-5-2-10-28-19/h1-10,12,18,25H,11,13H2,(H,23,26)(H,24,27)
InChIKeyUVAJRISWXHOJPZ-UHFFFAOYSA-N
XLogP3.69
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoyl]phenyl]furan-2-carboxamide
CID 78897428
3-(3-bromophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]propanamide
CID 110889052
1-(4-bromophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890281
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
3-bromo-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 54790995
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(methanesulfonamido)benzamide
CID 78868922
2-(3-bromoanilino)-1-(furan-2-yl)ethanol
CID 60898351
N-[3-(2-hydroxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 78897732
5-(4-bromophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]pentanamide
CID 87016967
3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide
CID 59420609
5-bromo-N-[2-(furan-2-yl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 110889015

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide (CID 78897431) is 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide is O=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)NCC(O)c1ccco1.
What is the InChIKey of 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide?
The InChIKey is UVAJRISWXHOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-16-4-1-3-15(12-16)21(27)24-17-8-6-14(7-9-17)11-20(26)23-13-18(25)19-5-2-10-28-19/h1-10,12,18,25H,11,13H2,(H,23,26)(H,24,27).
What are the key properties of 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide?
3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide has a molecular weight of 443.30 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 78897431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).