1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine

C17H20Cl2N2O — CID 22403022

IUPAC1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine
SMILESCOc1c(Cl)cc(Cl)cc1-c1ccc(CN2CCCCC2)[nH]1
InChIInChI=1S/C17H20Cl2N2O/c1-22-17-14(9-12(18)10-15(17)19)16-6-5-13(20-16)11-21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8,11H2,1H3
InChIKeyVBPVFXLTAIRVCO-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.98
Rot. Bonds4

About 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine

1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine (PubChem CID 22403022) has the molecular formula C17H20Cl2N2O and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine
PubChem CID22403022
Molecular FormulaC17H20Cl2N2O
Molecular Weight339.27 g/mol
Exact Mass338.10
IUPAC Name1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine
SMILESCOc1c(Cl)cc(Cl)cc1-c1ccc(CN2CCCCC2)[nH]1
InChIInChI=1S/C17H20Cl2N2O/c1-22-17-14(9-12(18)10-15(17)19)16-6-5-13(20-16)11-21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8,11H2,1H3
InChIKeyVBPVFXLTAIRVCO-UHFFFAOYSA-N
XLogP4.98
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine?
The IUPAC name of 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine (CID 22403022) is 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine is COc1c(Cl)cc(Cl)cc1-c1ccc(CN2CCCCC2)[nH]1.
What is the InChIKey of 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine?
The InChIKey is VBPVFXLTAIRVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O/c1-22-17-14(9-12(18)10-15(17)19)16-6-5-13(20-16)11-21-7-3-2-4-8-21/h5-6,9-10,20H,2-4,7-8,11H2,1H3.
What are the key properties of 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine?
1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine has a molecular weight of 339.27 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine is sourced from PubChem (CID 22403022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).