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

C21H27ClN2O4 — CID 66531999

IUPAC2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCC(C)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O4/c1-4-27-19-9-16(12-23-11-15(3)25)18(22)10-20(19)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,15,23,25H,4,11-13H2,1-3H3,(H,24,26)
InChIKeySKCAHAAMQZNEKX-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.54
Rot. Bonds10

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

2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66531999) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66531999
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCC(C)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O4/c1-4-27-19-9-16(12-23-11-15(3)25)18(22)10-20(19)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,15,23,25H,4,11-13H2,1-3H3,(H,24,26)
InChIKeySKCAHAAMQZNEKX-UHFFFAOYSA-N
XLogP3.54
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66532030
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-[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
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530594
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530394
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66531999) is 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNCC(C)O)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SKCAHAAMQZNEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-4-27-19-9-16(12-23-11-15(3)25)18(22)10-20(19)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,15,23,25H,4,11-13H2,1-3H3,(H,24,26).
What are the key properties of 2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 406.91 g/mol, XLogP of 3.54, 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-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66531999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).