1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine

C20H31N3O — CID 130377037

IUPAC1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O/c1-16(18-4-3-17-7-14-24-20(17)15-18)22-10-12-23(13-11-22)19-5-8-21(2)9-6-19/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1
InChIKeyLNACQMBMXHBNSG-INIZCTEOSA-N
MW329.49 g/mol
LogP2.39
Rot. Bonds3

About 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine

1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 130377037) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
PubChem CID130377037
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O/c1-16(18-4-3-17-7-14-24-20(17)15-18)22-10-12-23(13-11-22)19-5-8-21(2)9-6-19/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1
InChIKeyLNACQMBMXHBNSG-INIZCTEOSA-N
XLogP2.39
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine?
The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine (CID 130377037) is 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine is C[C@@H](c1ccc2c(c1)OCC2)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine?
The InChIKey is LNACQMBMXHBNSG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16(18-4-3-17-7-14-24-20(17)15-18)22-10-12-23(13-11-22)19-5-8-21(2)9-6-19/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine?
1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine has a molecular weight of 329.49 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 130377037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).