1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

C22H21Cl2NO2 — CID 69182255

IUPAC1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCC(c2cc3ccccc3o2)CC1
InChIInChI=1S/C22H21Cl2NO2/c23-18-7-5-15(19(24)14-18)6-8-22(26)25-11-9-16(10-12-25)21-13-17-3-1-2-4-20(17)27-21/h1-5,7,13-14,16H,6,8-12H2
InChIKeyMHPFEDPHIMIORL-UHFFFAOYSA-N
MW402.32 g/mol
LogP6.08
Rot. Bonds4

About 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 69182255) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID69182255
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Name1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCC(c2cc3ccccc3o2)CC1
InChIInChI=1S/C22H21Cl2NO2/c23-18-7-5-15(19(24)14-18)6-8-22(26)25-11-9-16(10-12-25)21-13-17-3-1-2-4-20(17)27-21/h1-5,7,13-14,16H,6,8-12H2
InChIKeyMHPFEDPHIMIORL-UHFFFAOYSA-N
XLogP6.08
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]ethenesulfonamide
CID 149101841
2-cyclopropyl-1-benzofuran
CID 12528043
3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014364
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 39205864
2-(2,4-dichlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878843
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 69182255) is 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)N1CCC(c2cc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is MHPFEDPHIMIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c23-18-7-5-15(19(24)14-18)6-8-22(26)25-11-9-16(10-12-25)21-13-17-3-1-2-4-20(17)27-21/h1-5,7,13-14,16H,6,8-12H2.
What are the key properties of 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 402.32 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-yl)piperidin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 69182255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).