(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one

C20H28ClN3O3 — CID 31868158

IUPAC(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H28ClN3O3/c1-15-14-17(21)6-7-18(15)27-16(2)19(25)22-10-12-24(13-11-22)20(26)23-8-4-3-5-9-23/h6-7,14,16H,3-5,8-13H2,1-2H3/t16-/m1/s1
InChIKeyFACBFQVMFDLVOT-MRXNPFEDSA-N
MW393.92 g/mol
LogP3.17
Rot. Bonds3

About (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one

(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 31868158) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID31868158
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H28ClN3O3/c1-15-14-17(21)6-7-18(15)27-16(2)19(25)22-10-12-24(13-11-22)20(26)23-8-4-3-5-9-23/h6-7,14,16H,3-5,8-13H2,1-2H3/t16-/m1/s1
InChIKeyFACBFQVMFDLVOT-MRXNPFEDSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55416889
2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one
CID 56919169
N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 55563733

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one (CID 31868158) is (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one is Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is FACBFQVMFDLVOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-15-14-17(21)6-7-18(15)27-16(2)19(25)22-10-12-24(13-11-22)20(26)23-8-4-3-5-9-23/h6-7,14,16H,3-5,8-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 393.92 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 31868158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).