2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C28H33ClN2O3 — CID 51995300

IUPAC2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H33ClN2O3/c1-4-33-26-17-23(18-30-21(3)12-13-22-8-6-5-7-9-22)16-25(29)28(26)34-19-27(32)31-24-14-10-20(2)11-15-24/h5-11,14-17,21,30H,4,12-13,18-19H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyBAJQOBDZRYDQRG-OAQYLSRUSA-N
MW481.04 g/mol
LogP6.18
Rot. Bonds12

About 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 51995300) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID51995300
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H33ClN2O3/c1-4-33-26-17-23(18-30-21(3)12-13-22-8-6-5-7-9-22)16-25(29)28(26)34-19-27(32)31-24-14-10-20(2)11-15-24/h5-11,14-17,21,30H,4,12-13,18-19H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyBAJQOBDZRYDQRG-OAQYLSRUSA-N
XLogP6.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
N-(4-methylphenyl)-2-[4-[[[(2S)-4-phenylbutan-2-yl]amino]methyl]phenoxy]acetamide
CID 51991185
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-[4-[[[(2S)-butan-2-yl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51993011
2-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528754

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 51995300) is 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is BAJQOBDZRYDQRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-4-33-26-17-23(18-30-21(3)12-13-22-8-6-5-7-9-22)16-25(29)28(26)34-19-27(32)31-24-14-10-20(2)11-15-24/h5-11,14-17,21,30H,4,12-13,18-19H2,1-3H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 481.04 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).