2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide

C21H22N4O5 — CID 666990

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O5/c26-19(23-15-6-7-17-18(12-15)30-11-10-29-17)13-16-20(27)22-8-9-25(16)21(28)24-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,27)(H,23,26)(H,24,28)
InChIKeyNEPQLIWXSFHTQR-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.82
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide (PubChem CID 666990) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
PubChem CID666990
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O5/c26-19(23-15-6-7-17-18(12-15)30-11-10-29-17)13-16-20(27)22-8-9-25(16)21(28)24-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,27)(H,23,26)(H,24,28)
InChIKeyNEPQLIWXSFHTQR-UHFFFAOYSA-N
XLogP1.82
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide (CID 666990) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide is O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
The InChIKey is NEPQLIWXSFHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-19(23-15-6-7-17-18(12-15)30-11-10-29-17)13-16-20(27)22-8-9-25(16)21(28)24-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 666990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).