[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone

C29H34ClN3O4 — CID 142747265

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone
SMILESCCOc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIInChI=1S/C29H34ClN3O4/c1-2-35-25-6-4-3-5-23(25)26-9-10-28(37-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(24(30)19-21)36-22-11-13-31-14-12-22/h3-10,19,22,31H,2,11-18,20H2,1H3
InChIKeyWBOIBWWBDFGYNP-UHFFFAOYSA-N
MW524.06 g/mol
LogP5.09
Rot. Bonds8

About [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone (PubChem CID 142747265) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone
PubChem CID142747265
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone
SMILESCCOc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIInChI=1S/C29H34ClN3O4/c1-2-35-25-6-4-3-5-23(25)26-9-10-28(37-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(24(30)19-21)36-22-11-13-31-14-12-22/h3-10,19,22,31H,2,11-18,20H2,1H3
InChIKeyWBOIBWWBDFGYNP-UHFFFAOYSA-N
XLogP5.09
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone (CID 142747265) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone is CCOc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1.
What is the InChIKey of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone?
The InChIKey is WBOIBWWBDFGYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-2-35-25-6-4-3-5-23(25)26-9-10-28(37-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(24(30)19-21)36-22-11-13-31-14-12-22/h3-10,19,22,31H,2,11-18,20H2,1H3.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone has a molecular weight of 524.06 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).