N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C22H25N3O4 — CID 7494515

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)21(26)13-23-22(27)17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,27)
InChIKeyORTFTLLULQCGDH-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.11
Rot. Bonds4

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7494515) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7494515
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)21(26)13-23-22(27)17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,27)
InChIKeyORTFTLLULQCGDH-UHFFFAOYSA-N
XLogP2.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 17451155
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994487
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108508619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
2,4-dichloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 2395344
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151
3-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9152898
N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 30826949
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 38021617

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 7494515) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1cccc(N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ORTFTLLULQCGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)21(26)13-23-22(27)17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).