N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide

C27H41N3O3 — CID 123539943

IUPACN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide
SMILESO=C(CC1CCCNC1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C27H41N3O3/c31-26(17-21-3-2-13-28-18-21)29-23-8-6-20(7-9-23)10-14-30-15-11-22(12-16-30)24-4-1-5-25-27(24)33-19-32-25/h1,4-5,20-23,28H,2-3,6-19H2,(H,29,31)
InChIKeyMQBHQPPUAKYKNR-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.05
Rot. Bonds7

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

N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide (PubChem CID 123539943) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide
PubChem CID123539943
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide
SMILESO=C(CC1CCCNC1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIInChI=1S/C27H41N3O3/c31-26(17-21-3-2-13-28-18-21)29-23-8-6-20(7-9-23)10-14-30-15-11-22(12-16-30)24-4-1-5-25-27(24)33-19-32-25/h1,4-5,20-23,28H,2-3,6-19H2,(H,29,31)
InChIKeyMQBHQPPUAKYKNR-UHFFFAOYSA-N
XLogP4.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide (CID 123539943) is N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide is O=C(CC1CCCNC1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide?
The InChIKey is MQBHQPPUAKYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c31-26(17-21-3-2-13-28-18-21)29-23-8-6-20(7-9-23)10-14-30-15-11-22(12-16-30)24-4-1-5-25-27(24)33-19-32-25/h1,4-5,20-23,28H,2-3,6-19H2,(H,29,31).
What are the key properties of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide?
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide has a molecular weight of 455.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide is sourced from PubChem (CID 123539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).