(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol

C19H29ClN2O2 — CID 42584575

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
SMILESC[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H29ClN2O2/c1-15-4-2-7-19(15)24-14-18(23)13-21-8-10-22(11-9-21)17-6-3-5-16(20)12-17/h3,5-6,12,15,18-19,23H,2,4,7-11,13-14H2,1H3/t15-,18+,19+/m1/s1
InChIKeyMPHGQTBMNKPRGJ-MNEFBYGVSA-N
MW352.91 g/mol
LogP3.03
Rot. Bonds6

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol (PubChem CID 42584575) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
PubChem CID42584575
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
SMILESC[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H29ClN2O2/c1-15-4-2-7-19(15)24-14-18(23)13-21-8-10-22(11-9-21)17-6-3-5-16(20)12-17/h3,5-6,12,15,18-19,23H,2,4,7-11,13-14H2,1H3/t15-,18+,19+/m1/s1
InChIKeyMPHGQTBMNKPRGJ-MNEFBYGVSA-N
XLogP3.03
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3665847
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696296
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 51621871
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 10247408
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol (CID 42584575) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol is C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The InChIKey is MPHGQTBMNKPRGJ-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-15-4-2-7-19(15)24-14-18(23)13-21-8-10-22(11-9-21)17-6-3-5-16(20)12-17/h3,5-6,12,15,18-19,23H,2,4,7-11,13-14H2,1H3/t15-,18+,19+/m1/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol has a molecular weight of 352.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 42584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).