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

C26H29ClN2O3 — CID 66532030

IUPAC2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCc2ccc(C)cc2)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H29ClN2O3/c1-4-31-24-13-21(16-28-15-20-9-5-18(2)6-10-20)23(27)14-25(24)32-17-26(30)29-22-11-7-19(3)8-12-22/h5-14,28H,4,15-17H2,1-3H3,(H,29,30)
InChIKeyIYUKASLIJUIOLK-UHFFFAOYSA-N
MW452.98 g/mol
LogP5.66
Rot. Bonds10

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

2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66532030) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66532030
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCc2ccc(C)cc2)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H29ClN2O3/c1-4-31-24-13-21(16-28-15-20-9-5-18(2)6-10-20)23(27)14-25(24)32-17-26(30)29-22-11-7-19(3)8-12-22/h5-14,28H,4,15-17H2,1-3H3,(H,29,30)
InChIKeyIYUKASLIJUIOLK-UHFFFAOYSA-N
XLogP5.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531956
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-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531982
2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531947
2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531995
2-[5-chloro-4-[(2,4-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541717
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530394
2-[4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539468
2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530594
2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66528287
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66532030) is 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNCc2ccc(C)cc2)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is IYUKASLIJUIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-4-31-24-13-21(16-28-15-20-9-5-18(2)6-10-20)23(27)14-25(24)32-17-26(30)29-22-11-7-19(3)8-12-22/h5-14,28H,4,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 452.98 g/mol, XLogP of 5.66, 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-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66532030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).