1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

C24H31ClN2O3 — CID 56526740

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(C3OCCO3)CC2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-17-15-22(18(2)27(17)12-7-19-3-5-21(25)6-4-19)23(28)16-26-10-8-20(9-11-26)24-29-13-14-30-24/h3-6,15,20,24H,7-14,16H2,1-2H3
InChIKeyDRMJDBHSAGPUIG-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.27
Rot. Bonds7

About 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (PubChem CID 56526740) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
PubChem CID56526740
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(C3OCCO3)CC2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-17-15-22(18(2)27(17)12-7-19-3-5-21(25)6-4-19)23(28)16-26-10-8-20(9-11-26)24-29-13-14-30-24/h3-6,15,20,24H,7-14,16H2,1-2H3
InChIKeyDRMJDBHSAGPUIG-UHFFFAOYSA-N
XLogP4.27
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 78817153
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524857
4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 8892738
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999379
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8596859
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18205010

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (CID 56526740) is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is Cc1cc(C(=O)CN2CCC(C3OCCO3)CC2)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The InChIKey is DRMJDBHSAGPUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-17-15-22(18(2)27(17)12-7-19-3-5-21(25)6-4-19)23(28)16-26-10-8-20(9-11-26)24-29-13-14-30-24/h3-6,15,20,24H,7-14,16H2,1-2H3.
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone has a molecular weight of 430.98 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56526740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).