N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide

C22H23N3O5 — CID 46344339

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(Cc2ccccc2)C(=O)C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c26-20(23-13-17-6-7-18-19(12-17)30-15-29-18)8-9-24-10-11-25(22(28)21(24)27)14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,23,26)
InChIKeyKVGZYNJZKMLITP-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.29
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide (PubChem CID 46344339) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
PubChem CID46344339
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(Cc2ccccc2)C(=O)C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c26-20(23-13-17-6-7-18-19(12-17)30-15-29-18)8-9-24-10-11-25(22(28)21(24)27)14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,23,26)
InChIKeyKVGZYNJZKMLITP-UHFFFAOYSA-N
XLogP1.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide (CID 46344339) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide is O=C(CCN1CCN(Cc2ccccc2)C(=O)C1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide?
The InChIKey is KVGZYNJZKMLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-20(23-13-17-6-7-18-19(12-17)30-15-29-18)8-9-24-10-11-25(22(28)21(24)27)14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide has a molecular weight of 409.44 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide is sourced from PubChem (CID 46344339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).