2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide

C35H46N2O3 — CID 54561887

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide
SMILESCCC(C)(C)c1ccc(OC(C(=O)Nc2cccc(NCC(=O)c3ccccc3)c2)C(C)C)c(C(C)(C)CC)c1
InChIInChI=1S/C35H46N2O3/c1-9-34(5,6)26-19-20-31(29(21-26)35(7,8)10-2)40-32(24(3)4)33(39)37-28-18-14-17-27(22-28)36-23-30(38)25-15-12-11-13-16-25/h11-22,24,32,36H,9-10,23H2,1-8H3,(H,37,39)
InChIKeyZRDBSTAWJDSXJQ-UHFFFAOYSA-N
MW542.76 g/mol
LogP8.40
Rot. Bonds13

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide (PubChem CID 54561887) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide
PubChem CID54561887
Molecular FormulaC35H46N2O3
Molecular Weight542.76 g/mol
Exact Mass542.35
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide
SMILESCCC(C)(C)c1ccc(OC(C(=O)Nc2cccc(NCC(=O)c3ccccc3)c2)C(C)C)c(C(C)(C)CC)c1
InChIInChI=1S/C35H46N2O3/c1-9-34(5,6)26-19-20-31(29(21-26)35(7,8)10-2)40-32(24(3)4)33(39)37-28-18-14-17-27(22-28)36-23-30(38)25-15-12-11-13-16-25/h11-22,24,32,36H,9-10,23H2,1-8H3,(H,37,39)
InChIKeyZRDBSTAWJDSXJQ-UHFFFAOYSA-N
XLogP8.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 88800596
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 20559200
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 20559244
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide
CID 88809239
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide
CID 135722072
N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide
CID 88624536

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide (CID 54561887) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide is CCC(C)(C)c1ccc(OC(C(=O)Nc2cccc(NCC(=O)c3ccccc3)c2)C(C)C)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide?
The InChIKey is ZRDBSTAWJDSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O3/c1-9-34(5,6)26-19-20-31(29(21-26)35(7,8)10-2)40-32(24(3)4)33(39)37-28-18-14-17-27(22-28)36-23-30(38)25-15-12-11-13-16-25/h11-22,24,32,36H,9-10,23H2,1-8H3,(H,37,39).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide has a molecular weight of 542.76 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methyl-N-[3-(phenacylamino)phenyl]butanamide is sourced from PubChem (CID 54561887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).