3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

C22H40N4O2 — CID 45168669

IUPAC3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C22H40N4O2/c1-3-24-12-4-5-21(24)17-23-22(28)7-6-19-8-13-26(14-9-19)20-10-15-25(16-11-20)18(2)27/h19-21H,3-17H2,1-2H3,(H,23,28)
InChIKeySHSIMDTUAJRITR-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.09
Rot. Bonds7

About 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (PubChem CID 45168669) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
PubChem CID45168669
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C22H40N4O2/c1-3-24-12-4-5-21(24)17-23-22(28)7-6-19-8-13-26(14-9-19)20-10-15-25(16-11-20)18(2)27/h19-21H,3-17H2,1-2H3,(H,23,28)
InChIKeySHSIMDTUAJRITR-UHFFFAOYSA-N
XLogP2.09
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The IUPAC name of 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (CID 45168669) is 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is CCN1CCCC1CNC(=O)CCC1CCN(C2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The InChIKey is SHSIMDTUAJRITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-3-24-12-4-5-21(24)17-23-22(28)7-6-19-8-13-26(14-9-19)20-10-15-25(16-11-20)18(2)27/h19-21H,3-17H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide has a molecular weight of 392.59 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is sourced from PubChem (CID 45168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).