ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate

C16H22N2O3 — CID 110400066

IUPACethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCOc3ccccc32)CC1
InChIInChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-8-17(9-11-18)14-7-12-21-15-6-4-3-5-13(14)15/h3-6,14H,2,7-12H2,1H3
InChIKeyAJBWWXOMGICULG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.28
Rot. Bonds2

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

ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (PubChem CID 110400066) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
PubChem CID110400066
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCOc3ccccc32)CC1
InChIInChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-8-17(9-11-18)14-7-12-21-15-6-4-3-5-13(14)15/h3-6,14H,2,7-12H2,1H3
InChIKeyAJBWWXOMGICULG-UHFFFAOYSA-N
XLogP2.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (CID 110400066) is ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCOc3ccccc32)CC1.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The InChIKey is AJBWWXOMGICULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-8-17(9-11-18)14-7-12-21-15-6-4-3-5-13(14)15/h3-6,14H,2,7-12H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 110400066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).