6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one

C24H27N3O4 — CID 58467560

IUPAC6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)CCCO3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C24H27N3O4/c1-16-15-26(20-6-7-21-17(11-20)3-2-10-30-21)8-9-27(16)23(28)14-25-19-5-4-18-12-24(29)31-22(18)13-19/h4-7,11,13,16,25H,2-3,8-10,12,14-15H2,1H3/t16-/m1/s1
InChIKeyXELVPTIZAYBAGX-MRXNPFEDSA-N
MW421.50 g/mol
LogP2.62
Rot. Bonds4

About 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one

6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one (PubChem CID 58467560) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
PubChem CID58467560
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)CCCO3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C24H27N3O4/c1-16-15-26(20-6-7-21-17(11-20)3-2-10-30-21)8-9-27(16)23(28)14-25-19-5-4-18-12-24(29)31-22(18)13-19/h4-7,11,13,16,25H,2-3,8-10,12,14-15H2,1H3/t16-/m1/s1
InChIKeyXELVPTIZAYBAGX-MRXNPFEDSA-N
XLogP2.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467737
2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467550
6-[[2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467381
2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196007
6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one
CID 143766650
2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467685
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350736
6-[[2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1H-naphthalen-2-one
CID 58467448
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467791
2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one (CID 58467560) is 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one is C[C@@H]1CN(c2ccc3c(c2)CCCO3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The InChIKey is XELVPTIZAYBAGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-15-26(20-6-7-21-17(11-20)3-2-10-30-21)8-9-27(16)23(28)14-25-19-5-4-18-12-24(29)31-22(18)13-19/h4-7,11,13,16,25H,2-3,8-10,12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one has a molecular weight of 421.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one is sourced from PubChem (CID 58467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).