2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide

C20H20N4O5 — CID 666175

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5/c25-18(22-14-6-7-16-17(10-14)29-12-28-16)11-15-19(26)21-8-9-24(15)20(27)23-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyZIOWDFIXKJEPAE-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.78
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide (PubChem CID 666175) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
PubChem CID666175
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5/c25-18(22-14-6-7-16-17(10-14)29-12-28-16)11-15-19(26)21-8-9-24(15)20(27)23-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyZIOWDFIXKJEPAE-UHFFFAOYSA-N
XLogP1.78
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
4-(3-(Benzo[d][1,3]dioxol-5-yl)thioureido)-N-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)butanamide
CID 6918243
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106
N-(1,3-benzodioxol-5-yl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 656215
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149625
N-(1,3-benzodioxol-5-yl)-2-(morpholin-4-yl)acetamide
CID 1537070
N-1,3-benzodioxol-5-yl-N'-(1-benzyl-4-piperidinyl)urea
CID 2211100
1-(Benzo[d][1,3]dioxol-5-yl)-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014529
1-(3,4-Methylenedioxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide (CID 666175) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide is O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The InChIKey is ZIOWDFIXKJEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-18(22-14-6-7-16-17(10-14)29-12-28-16)11-15-19(26)21-8-9-24(15)20(27)23-13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,23,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).