5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid

C19H28N2O5 — CID 2051143

IUPAC5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc([C@@H](C)N2CCN(C(=O)CCCC(=O)O)CC2)cc1OC
InChIInChI=1S/C19H28N2O5/c1-14(15-7-8-16(25-2)17(13-15)26-3)20-9-11-21(12-10-20)18(22)5-4-6-19(23)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyUKQVLDHMGNETLF-CQSZACIVSA-N
MW364.44 g/mol
LogP2.16
Rot. Bonds8

About 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 2051143) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID2051143
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc([C@@H](C)N2CCN(C(=O)CCCC(=O)O)CC2)cc1OC
InChIInChI=1S/C19H28N2O5/c1-14(15-7-8-16(25-2)17(13-15)26-3)20-9-11-21(12-10-20)18(22)5-4-6-19(23)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyUKQVLDHMGNETLF-CQSZACIVSA-N
XLogP2.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
CID 113074012
1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
CID 112510928
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
CID 82024193
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055581
2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 2050903
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid (CID 2051143) is 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid is COc1ccc([C@@H](C)N2CCN(C(=O)CCCC(=O)O)CC2)cc1OC.
What is the InChIKey of 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is UKQVLDHMGNETLF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-14(15-7-8-16(25-2)17(13-15)26-3)20-9-11-21(12-10-20)18(22)5-4-6-19(23)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid?
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 2051143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).