1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione

C18H15ClN2O4 — CID 167997631

IUPAC1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O4/c19-13-3-1-12(2-4-13)10-20-7-8-21(18(23)17(20)22)14-5-6-15-16(9-14)25-11-24-15/h1-6,9H,7-8,10-11H2
InChIKeyFQBDPEREUFZAJI-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.44
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione

1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione (PubChem CID 167997631) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
PubChem CID167997631
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O4/c19-13-3-1-12(2-4-13)10-20-7-8-21(18(23)17(20)22)14-5-6-15-16(9-14)25-11-24-15/h1-6,9H,7-8,10-11H2
InChIKeyFQBDPEREUFZAJI-UHFFFAOYSA-N
XLogP2.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-chlorophenyl)methyl]urea
CID 16920267
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
CID 46344339
(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2028582
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 69440754
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791309

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione (CID 167997631) is 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCO3)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione?
The InChIKey is FQBDPEREUFZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-13-3-1-12(2-4-13)10-20-7-8-21(18(23)17(20)22)14-5-6-15-16(9-14)25-11-24-15/h1-6,9H,7-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione?
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione has a molecular weight of 358.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 167997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).