bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone

C29H42N4O3 — CID 151375895

IUPACbis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCCOc1ccc(CN2CCN(C(=O)N3CCN(Cc4ccc(OCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H42N4O3/c1-3-21-35-27-9-5-25(6-10-27)23-30-13-17-32(18-14-30)29(34)33-19-15-31(16-20-33)24-26-7-11-28(12-8-26)36-22-4-2/h5-12H,3-4,13-24H2,1-2H3
InChIKeyORKDGVZXCLEHBC-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.32
Rot. Bonds10

About bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone

bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 151375895) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID151375895
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Namebis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCCOc1ccc(CN2CCN(C(=O)N3CCN(Cc4ccc(OCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H42N4O3/c1-3-21-35-27-9-5-25(6-10-27)23-30-13-17-32(18-14-30)29(34)33-19-15-31(16-20-33)24-26-7-11-28(12-8-26)36-22-4-2/h5-12H,3-4,13-24H2,1-2H3
InChIKeyORKDGVZXCLEHBC-UHFFFAOYSA-N
XLogP4.32
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
2-(diethylamino)-1-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]piperazin-1-yl]ethanone
CID 99792270
N,4-dimethyl-1-[(4-propoxyphenyl)methyl]piperidin-4-amine
CID 115304080

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone (CID 151375895) is bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone is CCCOc1ccc(CN2CCN(C(=O)N3CCN(Cc4ccc(OCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ORKDGVZXCLEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-3-21-35-27-9-5-25(6-10-27)23-30-13-17-32(18-14-30)29(34)33-19-15-31(16-20-33)24-26-7-11-28(12-8-26)36-22-4-2/h5-12H,3-4,13-24H2,1-2H3.
What are the key properties of bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone?
bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 494.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 151375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).