N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride

C21H26Cl2N2O4 — CID 174457672

IUPACN-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccccc1OCCC(O)N1CC[C@H](Oc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C21H25ClN2O4.ClH/c1-15(25)23-19-4-2-3-5-20(19)27-13-11-21(26)24-12-10-18(14-24)28-17-8-6-16(22)7-9-17;/h2-9,18,21,26H,10-14H2,1H3,(H,23,25);1H/t18-,21?;/m0./s1
InChIKeyRHDQUIMUTHKTPR-YKIRIDQTSA-N
MW441.36 g/mol
LogP3.96
Rot. Bonds8

About N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride

N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride (PubChem CID 174457672) has the molecular formula C21H26Cl2N2O4 and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
PubChem CID174457672
Molecular FormulaC21H26Cl2N2O4
Molecular Weight441.36 g/mol
Exact Mass440.13
IUPAC NameN-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccccc1OCCC(O)N1CC[C@H](Oc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C21H25ClN2O4.ClH/c1-15(25)23-19-4-2-3-5-20(19)27-13-11-21(26)24-12-10-18(14-24)28-17-8-6-16(22)7-9-17;/h2-9,18,21,26H,10-14H2,1H3,(H,23,25);1H/t18-,21?;/m0./s1
InChIKeyRHDQUIMUTHKTPR-YKIRIDQTSA-N
XLogP3.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 86759800
N-[2-[(1S,2R,3R)-3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxycyclopentyl]oxyphenyl]acetamide
CID 91554792
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86759799
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 90820797
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
N-[2-[(2S)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-fluorophenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25125591
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride (CID 174457672) is N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccccc1OCCC(O)N1CC[C@H](Oc2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride?
The InChIKey is RHDQUIMUTHKTPR-YKIRIDQTSA-N. The full InChI is InChI=1S/C21H25ClN2O4.ClH/c1-15(25)23-19-4-2-3-5-20(19)27-13-11-21(26)24-12-10-18(14-24)28-17-8-6-16(22)7-9-17;/h2-9,18,21,26H,10-14H2,1H3,(H,23,25);1H/t18-,21?;/m0./s1.
What are the key properties of N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride?
N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride has a molecular weight of 441.36 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 174457672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).