3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide

C21H23BrClN3O4 — CID 46423639

IUPAC3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
SMILESCCN(CC)C(=O)COc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C21H23BrClN3O4/c1-3-26(4-2)20(28)13-30-18-9-8-16(11-17(18)23)25-19(27)12-24-21(29)14-6-5-7-15(22)10-14/h5-11H,3-4,12-13H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyULMYAYZBLYIKGQ-UHFFFAOYSA-N
MW496.79 g/mol
LogP3.72
Rot. Bonds9

About 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide

3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide (PubChem CID 46423639) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
PubChem CID46423639
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC Name3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
SMILESCCN(CC)C(=O)COc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C21H23BrClN3O4/c1-3-26(4-2)20(28)13-30-18-9-8-16(11-17(18)23)25-19(27)12-24-21(29)14-6-5-7-15(22)10-14/h5-11H,3-4,12-13H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyULMYAYZBLYIKGQ-UHFFFAOYSA-N
XLogP3.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-ethoxybenzamide
CID 55872621
3-amino-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]benzamide;hydrochloride
CID 119717718
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(2-chlorophenoxy)acetamide
CID 55611272
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119717715
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propylbenzamide
CID 17222660
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3,4-difluorobenzamide
CID 39171469
3-chloro-N-[2-[3-chloro-4-(2-methylpropoxy)anilino]-2-oxoethyl]benzamide
CID 55599525
2-[2-chloro-4-[(2-phenylsulfanylacetyl)amino]phenoxy]-N,N-diethylacetamide
CID 39171702
2-(4-aminophenyl)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]acetamide
CID 119717697
5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 34354427
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-propan-2-yloxypropanamide
CID 55611108
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 46423572

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide (CID 46423639) is 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide is CCN(CC)C(=O)COc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)cc1Cl.
What is the InChIKey of 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide?
The InChIKey is ULMYAYZBLYIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-3-26(4-2)20(28)13-30-18-9-8-16(11-17(18)23)25-19(27)12-24-21(29)14-6-5-7-15(22)10-14/h5-11H,3-4,12-13H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide has a molecular weight of 496.79 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 46423639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).