N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide

C20H20BrN3O3 — CID 55960042

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O3/c1-13(2)19(27-17-6-4-3-5-14(17)11-22)20(26)23-12-18(25)24-16-9-7-15(21)8-10-16/h3-10,13,19H,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyUSZLXCHCVPTCDV-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.48
Rot. Bonds7

About N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide

N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide (PubChem CID 55960042) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
PubChem CID55960042
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O3/c1-13(2)19(27-17-6-4-3-5-14(17)11-22)20(26)23-12-18(25)24-16-9-7-15(21)8-10-16/h3-10,13,19H,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyUSZLXCHCVPTCDV-UHFFFAOYSA-N
XLogP3.48
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
(2R)-2-(2-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 2565309
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
CID 55945915
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043
N-(2-anilino-2-oxoethyl)-2-(4-bromophenyl)-3-methylbutanamide
CID 110313069
2-(2-cyanophenoxy)-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-3-methylbutanamide
CID 55959747
2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
CID 83145468
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55947736
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide (CID 55960042) is N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The InChIKey is USZLXCHCVPTCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-13(2)19(27-17-6-4-3-5-14(17)11-22)20(26)23-12-18(25)24-16-9-7-15(21)8-10-16/h3-10,13,19H,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide has a molecular weight of 430.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide is sourced from PubChem (CID 55960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).