(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

C21H25ClN2O3 — CID 94027693

IUPAC(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-3-19(27-20-7-5-4-6-18(20)22)21(25)24-14-12-23(13-15-24)16-8-10-17(26-2)11-9-16/h4-11,19H,3,12-15H2,1-2H3/t19-/m0/s1
InChIKeySMHGBDPXNZLMDX-IBGZPJMESA-N
MW388.90 g/mol
LogP3.85
Rot. Bonds6

About (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 94027693) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID94027693
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-3-19(27-20-7-5-4-6-18(20)22)21(25)24-14-12-23(13-15-24)16-8-10-17(26-2)11-9-16/h4-11,19H,3,12-15H2,1-2H3/t19-/m0/s1
InChIKeySMHGBDPXNZLMDX-IBGZPJMESA-N
XLogP3.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 92646949
2-(2-chlorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562993
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131495
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 94027693) is (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is SMHGBDPXNZLMDX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-19(27-20-7-5-4-6-18(20)22)21(25)24-14-12-23(13-15-24)16-8-10-17(26-2)11-9-16/h4-11,19H,3,12-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 388.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 94027693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).