2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride

C19H28Cl2N2O3 — CID 163336082

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC([C@@H]2CNC[C@H]2CO)CC1.Cl
InChIInChI=1S/C19H27ClN2O3.ClH/c1-13-8-16(20)2-3-18(13)25-12-19(24)22-6-4-14(5-7-22)17-10-21-9-15(17)11-23;/h2-3,8,14-15,17,21,23H,4-7,9-12H2,1H3;1H/t15-,17-;/m0./s1
InChIKeyBGKONLTZXUATEQ-NBLXOJGSSA-N
MW403.35 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride

2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 163336082) has the molecular formula C19H28Cl2N2O3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID163336082
Molecular FormulaC19H28Cl2N2O3
Molecular Weight403.35 g/mol
Exact Mass402.15
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC([C@@H]2CNC[C@H]2CO)CC1.Cl
InChIInChI=1S/C19H27ClN2O3.ClH/c1-13-8-16(20)2-3-18(13)25-12-19(24)22-6-4-14(5-7-22)17-10-21-9-15(17)11-23;/h2-3,8,14-15,17,21,23H,4-7,9-12H2,1H3;1H/t15-,17-;/m0./s1
InChIKeyBGKONLTZXUATEQ-NBLXOJGSSA-N
XLogP2.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
tert-butyl N-[1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 55736323
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
2-(4-chloro-2-methylphenoxy)-1-(3,4-dihydroxy-4-methylpiperidin-1-yl)ethanone
CID 156607082
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 139403732
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride (CID 163336082) is 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride is Cc1cc(Cl)ccc1OCC(=O)N1CCC([C@@H]2CNC[C@H]2CO)CC1.Cl.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is BGKONLTZXUATEQ-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H27ClN2O3.ClH/c1-13-8-16(20)2-3-18(13)25-12-19(24)22-6-4-14(5-7-22)17-10-21-9-15(17)11-23;/h2-3,8,14-15,17,21,23H,4-7,9-12H2,1H3;1H/t15-,17-;/m0./s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride?
2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 403.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 163336082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).