2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C27H32N2O3 — CID 71300833

IUPAC2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(Cc4ccccc4)CC3)ccc2c1
InChIInChI=1S/C27H32N2O3/c1-21(23-8-9-25-19-26(31-2)11-10-24(25)18-23)27(30)32-17-16-28-12-14-29(15-13-28)20-22-6-4-3-5-7-22/h3-11,18-19,21H,12-17,20H2,1-2H3/t21-/m0/s1
InChIKeyXQIUVDPKCXBOLN-NRFANRHFSA-N
MW432.56 g/mol
LogP4.31
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 71300833) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID71300833
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCN(Cc4ccccc4)CC3)ccc2c1
InChIInChI=1S/C27H32N2O3/c1-21(23-8-9-25-19-26(31-2)11-10-24(25)18-23)27(30)32-17-16-28-12-14-29(15-13-28)20-22-6-4-3-5-7-22/h3-11,18-19,21H,12-17,20H2,1-2H3/t21-/m0/s1
InChIKeyXQIUVDPKCXBOLN-NRFANRHFSA-N
XLogP4.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846592
2-(6-Methoxynaphthalen-2-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 16282118
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-phenyl-chromen-2-one
CID 71515461
1-[[4-Methyl-2-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 77846591
1-[(2-Cyclohexyloxy-4-methylnaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846755
Cetyltrimethylammonium naproxenate
CID 91936934
1-[(6-Methoxynaphthalen-2-yl)methyl]-4-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]piperidine
CID 388740
2-Naphthyl 2-oxo-2-[4-(phenylacetyl)-1-piperazinyl]ethyl ether
CID 1072081
1-(1-Benzylpiperidin-4-yl)-3-(3-methoxynaphthalen-2-yl)propan-2-one
CID 10524285
15-[2-(Dimethylamino)ethyl]-5-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10617707
3-(1-Benzylpiperidin-4-yl)-1-(3-methoxynaphthalen-2-yl)propan-1-one
CID 10691634

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 71300833) is 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(Cc4ccccc4)CC3)ccc2c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is XQIUVDPKCXBOLN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-21(23-8-9-25-19-26(31-2)11-10-24(25)18-23)27(30)32-17-16-28-12-14-29(15-13-28)20-22-6-4-3-5-7-22/h3-11,18-19,21H,12-17,20H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 432.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 71300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).