2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate

C29H33N3O5 — CID 13136790

IUPAC2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate
SMILESCN(C)C(=O)CN1CCN(CCOC(=O)c2ccc(OC(=O)Cc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C29H33N3O5/c1-30(2)27(33)21-32-16-14-31(15-17-32)18-19-36-29(35)23-10-12-25(13-11-23)37-28(34)20-24-8-5-7-22-6-3-4-9-26(22)24/h3-13H,14-21H2,1-2H3
InChIKeyVZOUVBAFYOWUGH-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.85
Rot. Bonds9

About 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate (PubChem CID 13136790) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate
PubChem CID13136790
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate
SMILESCN(C)C(=O)CN1CCN(CCOC(=O)c2ccc(OC(=O)Cc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C29H33N3O5/c1-30(2)27(33)21-32-16-14-31(15-17-32)18-19-36-29(35)23-10-12-25(13-11-23)37-28(34)20-24-8-5-7-22-6-3-4-9-26(22)24/h3-13H,14-21H2,1-2H3
InChIKeyVZOUVBAFYOWUGH-UHFFFAOYSA-N
XLogP2.85
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 78792872
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-naphthalen-1-ylacetate
CID 15704049
2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethyl 4-[2-(5-methoxy-1,2-dimethylindol-3-yl)acetyl]oxybenzoate;dihydrochloride
CID 70509388
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
CID 70509815
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24995255
phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate (CID 13136790) is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate is CN(C)C(=O)CN1CCN(CCOC(=O)c2ccc(OC(=O)Cc3cccc4ccccc34)cc2)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate?
The InChIKey is VZOUVBAFYOWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-30(2)27(33)21-32-16-14-31(15-17-32)18-19-36-29(35)23-10-12-25(13-11-23)37-28(34)20-24-8-5-7-22-6-3-4-9-26(22)24/h3-13H,14-21H2,1-2H3.
What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate?
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate has a molecular weight of 503.60 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]ethyl 4-(2-naphthalen-1-ylacetyl)oxybenzoate is sourced from PubChem (CID 13136790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).