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

C29H34ClN3O3 — CID 142747255

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone
SMILESCCc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIInChI=1S/C29H34ClN3O3/c1-2-22-5-3-4-6-24(22)26-9-10-28(36-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(25(30)19-21)35-23-11-13-31-14-12-23/h3-10,19,23,31H,2,11-18,20H2,1H3
InChIKeyVPCJCGXEIVGIGH-UHFFFAOYSA-N
MW508.06 g/mol
LogP5.25
Rot. Bonds7

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

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone (PubChem CID 142747255) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone
PubChem CID142747255
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone
SMILESCCc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIInChI=1S/C29H34ClN3O3/c1-2-22-5-3-4-6-24(22)26-9-10-28(36-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(25(30)19-21)35-23-11-13-31-14-12-23/h3-10,19,23,31H,2,11-18,20H2,1H3
InChIKeyVPCJCGXEIVGIGH-UHFFFAOYSA-N
XLogP5.25
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ethylphenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone (CID 142747255) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone is CCc1ccccc1-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-ethylphenyl)furan-2-yl]methanone?
The InChIKey is VPCJCGXEIVGIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-2-22-5-3-4-6-24(22)26-9-10-28(36-26)29(34)33-17-15-32(16-18-33)20-21-7-8-27(25(30)19-21)35-23-11-13-31-14-12-23/h3-10,19,23,31H,2,11-18,20H2,1H3.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone has a molecular weight of 508.06 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylphenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).