2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide

C24H31ClN2O4 — CID 18784189

IUPAC2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(C2CCC(NCC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C24H31ClN2O4/c1-30-12-11-26-24(29)16-31-22-9-6-17(7-10-22)18-5-8-21(14-18)27-15-23(28)19-3-2-4-20(25)13-19/h2-4,6-7,9-10,13,18,21,23,27-28H,5,8,11-12,14-16H2,1H3,(H,26,29)
InChIKeyQWKCZKPDVWUIQA-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.44
Rot. Bonds11

About 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide

2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide (PubChem CID 18784189) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
PubChem CID18784189
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(C2CCC(NCC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C24H31ClN2O4/c1-30-12-11-26-24(29)16-31-22-9-6-17(7-10-22)18-5-8-21(14-18)27-15-23(28)19-3-2-4-20(25)13-19/h2-4,6-7,9-10,13,18,21,23,27-28H,5,8,11-12,14-16H2,1H3,(H,26,29)
InChIKeyQWKCZKPDVWUIQA-UHFFFAOYSA-N
XLogP3.44
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
CID 18784166
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 18784154
2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate
CID 18784162
2-[4-[(1S)-1-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 78932114
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
2-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenol
CID 54070827
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
CID 139788504
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
3-(3-chlorophenyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 45193216
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
CID 90261013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide (CID 18784189) is 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccc(C2CCC(NCC(O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is QWKCZKPDVWUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-30-12-11-26-24(29)16-31-22-9-6-17(7-10-22)18-5-8-21(14-18)27-15-23(28)19-3-2-4-20(25)13-19/h2-4,6-7,9-10,13,18,21,23,27-28H,5,8,11-12,14-16H2,1H3,(H,26,29).
What are the key properties of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide?
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 446.98 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 18784189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).