2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C23H31ClN2O3 — CID 66531982

IUPAC2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H31ClN2O3/c1-6-23(4,5)25-14-17-12-20(28-7-2)21(13-19(17)24)29-15-22(27)26-18-10-8-16(3)9-11-18/h8-13,25H,6-7,14-15H2,1-5H3,(H,26,27)
InChIKeyFXVPJJDLNVMNOM-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.34
Rot. Bonds10

About 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66531982) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66531982
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H31ClN2O3/c1-6-23(4,5)25-14-17-12-20(28-7-2)21(13-19(17)24)29-15-22(27)26-18-10-8-16(3)9-11-18/h8-13,25H,6-7,14-15H2,1-5H3,(H,26,27)
InChIKeyFXVPJJDLNVMNOM-UHFFFAOYSA-N
XLogP5.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531995
2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530594
2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66532030
2-[5-chloro-4-[(2,4-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541717
2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531999
2-[5-chloro-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538127
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531956
2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531947
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66531982) is 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is FXVPJJDLNVMNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-6-23(4,5)25-14-17-12-20(28-7-2)21(13-19(17)24)29-15-22(27)26-18-10-8-16(3)9-11-18/h8-13,25H,6-7,14-15H2,1-5H3,(H,26,27).
What are the key properties of 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 418.97 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).