3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one

C20H30N2O3 — CID 95758962

IUPAC3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1
InChIInChI=1S/C20H30N2O3/c1-2-25-19-9-4-3-6-16(19)10-11-20(24)22-14-12-21(13-15-22)17-7-5-8-18(17)23/h3-4,6,9,17-18,23H,2,5,7-8,10-15H2,1H3/t17-,18-/m1/s1
InChIKeyJWKFDKDTYGWTMD-QZTJIDSGSA-N
MW346.47 g/mol
LogP2.08
Rot. Bonds6

About 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one

3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one (PubChem CID 95758962) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
PubChem CID95758962
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1
InChIInChI=1S/C20H30N2O3/c1-2-25-19-9-4-3-6-16(19)10-11-20(24)22-14-12-21(13-15-22)17-7-5-8-18(17)23/h3-4,6,9,17-18,23H,2,5,7-8,10-15H2,1H3/t17-,18-/m1/s1
InChIKeyJWKFDKDTYGWTMD-QZTJIDSGSA-N
XLogP2.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
3-(2-chlorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759398
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 95758763
3-(2-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490352
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
3-(2,6-difluorophenyl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759453
3-(2,6-difluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759452
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 121197452
3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55685306
3-(2,5-difluorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759252

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one (CID 95758962) is 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one is CCOc1ccccc1CCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The InChIKey is JWKFDKDTYGWTMD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-25-19-9-4-3-6-16(19)10-11-20(24)22-14-12-21(13-15-22)17-7-5-8-18(17)23/h3-4,6,9,17-18,23H,2,5,7-8,10-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95758962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).