ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate

C18H24N2O4 — CID 110771148

IUPACethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-2-23-18(22)20-9-7-19(8-10-20)17(21)13-14-5-6-16-15(12-14)4-3-11-24-16/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyGIGOAROBWXUONB-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.85
Rot. Bonds3

About ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110771148) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
PubChem CID110771148
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-2-23-18(22)20-9-7-19(8-10-20)17(21)13-14-5-6-16-15(12-14)4-3-11-24-16/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyGIGOAROBWXUONB-UHFFFAOYSA-N
XLogP1.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815539
ethyl 2-(3,4-dihydro-2H-chromen-7-yl)acetate
CID 105475566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate (CID 110771148) is ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is GIGOAROBWXUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-23-18(22)20-9-7-19(8-10-20)17(21)13-14-5-6-16-15(12-14)4-3-11-24-16/h5-6,12H,2-4,7-11,13H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110771148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).