2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide

C21H25ClN2O4 — CID 70108048

IUPAC2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
SMILESNC(=O)Cc1cc(Cl)ccc1OCC(O)CN1CCC(Oc2ccccc2)C1
InChIInChI=1S/C21H25ClN2O4/c22-16-6-7-20(15(10-16)11-21(23)26)27-14-17(25)12-24-9-8-19(13-24)28-18-4-2-1-3-5-18/h1-7,10,17,19,25H,8-9,11-14H2,(H2,23,26)
InChIKeyPTFQPQYGGWRJKD-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.26
Rot. Bonds9

About 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide

2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide (PubChem CID 70108048) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
PubChem CID70108048
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
SMILESNC(=O)Cc1cc(Cl)ccc1OCC(O)CN1CCC(Oc2ccccc2)C1
InChIInChI=1S/C21H25ClN2O4/c22-16-6-7-20(15(10-16)11-21(23)26)27-14-17(25)12-24-9-8-19(13-24)28-18-4-2-1-3-5-18/h1-7,10,17,19,25H,8-9,11-14H2,(H2,23,26)
InChIKeyPTFQPQYGGWRJKD-UHFFFAOYSA-N
XLogP2.26
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10224508
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
CID 10226384

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide (CID 70108048) is 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide is NC(=O)Cc1cc(Cl)ccc1OCC(O)CN1CCC(Oc2ccccc2)C1.
What is the InChIKey of 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The InChIKey is PTFQPQYGGWRJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c22-16-6-7-20(15(10-16)11-21(23)26)27-14-17(25)12-24-9-8-19(13-24)28-18-4-2-1-3-5-18/h1-7,10,17,19,25H,8-9,11-14H2,(H2,23,26).
What are the key properties of 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide has a molecular weight of 404.89 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide is sourced from PubChem (CID 70108048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).