1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione

C29H39N3O4 — CID 86278511

IUPAC1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(OCCN2CCN(C(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C29H39N3O4/c1-35-26-7-9-27(10-8-26)36-22-21-30-17-19-32(20-18-30)29(34)12-11-28(33)31-15-13-25(14-16-31)23-24-5-3-2-4-6-24/h2-10,25H,11-23H2,1H3
InChIKeyPDAGUKLSINNMFY-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.48
Rot. Bonds10

About 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione

1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 86278511) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
PubChem CID86278511
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(OCCN2CCN(C(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C29H39N3O4/c1-35-26-7-9-27(10-8-26)36-22-21-30-17-19-32(20-18-30)29(34)12-11-28(33)31-15-13-25(14-16-31)23-24-5-3-2-4-6-24/h2-10,25H,11-23H2,1H3
InChIKeyPDAGUKLSINNMFY-UHFFFAOYSA-N
XLogP3.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110416061
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 26514387
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30828050
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione (CID 86278511) is 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione is COc1ccc(OCCN2CCN(C(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is PDAGUKLSINNMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-35-26-7-9-27(10-8-26)36-22-21-30-17-19-32(20-18-30)29(34)12-11-28(33)31-15-13-25(14-16-31)23-24-5-3-2-4-6-24/h2-10,25H,11-23H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione?
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 493.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 86278511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).