1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one

C26H39NO4 — CID 147157174

IUPAC1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one
SMILESCCOCCC(=O)CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C26H39NO4/c1-2-29-17-13-23(28)18-21-8-6-20(7-9-21)10-14-27-15-11-22(12-16-27)24-4-3-5-25-26(24)31-19-30-25/h3-5,20-22H,2,6-19H2,1H3
InChIKeyBVCXJQKUFVBTHY-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.18
Rot. Bonds10

About 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one

1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one (PubChem CID 147157174) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one
PubChem CID147157174
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one
SMILESCCOCCC(=O)CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C26H39NO4/c1-2-29-17-13-23(28)18-21-8-6-20(7-9-21)10-14-27-15-11-22(12-16-27)24-4-3-5-25-26(24)31-19-30-25/h3-5,20-22H,2,6-19H2,1H3
InChIKeyBVCXJQKUFVBTHY-UHFFFAOYSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one?
The IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one (CID 147157174) is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one is CCOCCC(=O)CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one?
The InChIKey is BVCXJQKUFVBTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-2-29-17-13-23(28)18-21-8-6-20(7-9-21)10-14-27-15-11-22(12-16-27)24-4-3-5-25-26(24)31-19-30-25/h3-5,20-22H,2,6-19H2,1H3.
What are the key properties of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one?
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one has a molecular weight of 429.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one is sourced from PubChem (CID 147157174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).