N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide

C20H20ClN3O4 — CID 56502637

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2c1OCO2
InChIInChI=1S/C20H20ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-22-20(26)16-5-2-6-17-19(16)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,22,26)
InChIKeyXNNSZRQOSFXEHR-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.15
Rot. Bonds4

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 56502637) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide
PubChem CID56502637
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2c1OCO2
InChIInChI=1S/C20H20ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-22-20(26)16-5-2-6-17-19(16)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,22,26)
InChIKeyXNNSZRQOSFXEHR-UHFFFAOYSA-N
XLogP2.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56504292
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112994503
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119874775
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 56502503
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784
(E)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(dimethylamino)but-2-enamide
CID 166404770
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide (CID 56502637) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide is O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2c1OCO2.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is XNNSZRQOSFXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-22-20(26)16-5-2-6-17-19(16)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,22,26).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 56502637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).