2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H29ClN2O4 — CID 66531995

IUPAC2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC(C)(C)CO)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H29ClN2O4/c1-5-28-19-10-16(12-24-22(3,4)14-26)18(23)11-20(19)29-13-21(27)25-17-8-6-15(2)7-9-17/h6-11,24,26H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyVPAMIVPIEFPBQX-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.93
Rot. Bonds10

About 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66531995) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66531995
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC(C)(C)CO)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H29ClN2O4/c1-5-28-19-10-16(12-24-22(3,4)14-26)18(23)11-20(19)29-13-21(27)25-17-8-6-15(2)7-9-17/h6-11,24,26H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyVPAMIVPIEFPBQX-UHFFFAOYSA-N
XLogP3.93
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531982
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
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66531995) is 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNC(C)(C)CO)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is VPAMIVPIEFPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-5-28-19-10-16(12-24-22(3,4)14-26)18(23)11-20(19)29-13-21(27)25-17-8-6-15(2)7-9-17/h6-11,24,26H,5,12-14H2,1-4H3,(H,25,27).
What are the key properties of 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 420.94 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66531995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).