1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone

C23H25Cl2NO3 — CID 54030084

IUPAC1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(CC2OCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl2NO3/c24-19-8-7-18(14-20(19)25)23(15-22-28-11-12-29-22)9-4-10-26(16-23)21(27)13-17-5-2-1-3-6-17/h1-3,5-8,14,22H,4,9-13,15-16H2
InChIKeyLEYPPCBOZPVRBV-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.86
Rot. Bonds5

About 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone

1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 54030084) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone
PubChem CID54030084
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(CC2OCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl2NO3/c24-19-8-7-18(14-20(19)25)23(15-22-28-11-12-29-22)9-4-10-26(16-23)21(27)13-17-5-2-1-3-6-17/h1-3,5-8,14,22H,4,9-13,15-16H2
InChIKeyLEYPPCBOZPVRBV-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone
CID 22314811
1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride
CID 15292460
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
1-(1-benzyl-1,9-diazaspiro[4.5]decan-9-yl)-2-(4-chlorophenyl)ethanone
CID 131647501
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
(5R)-9-[2-(3,4-dichlorophenyl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95713114
1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate
CID 19705339
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 67752311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone (CID 54030084) is 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(CC2OCCO2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is LEYPPCBOZPVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c24-19-8-7-18(14-20(19)25)23(15-22-28-11-12-29-22)9-4-10-26(16-23)21(27)13-17-5-2-1-3-6-17/h1-3,5-8,14,22H,4,9-13,15-16H2.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone?
1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 434.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54030084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).