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

C23H42N4O2 — CID 45233796

IUPAC3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C23H42N4O2/c1-2-26-15-7-8-21(26)18-24-22(28)10-9-20-11-16-27(17-12-20)23(29)19-25-13-5-3-4-6-14-25/h20-21H,2-19H2,1H3,(H,24,28)
InChIKeyDKYJTKQIOVHTBV-UHFFFAOYSA-N
MW406.62 g/mol
LogP2.48
Rot. Bonds8

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

3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (PubChem CID 45233796) has the molecular formula C23H42N4O2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
PubChem CID45233796
Molecular FormulaC23H42N4O2
Molecular Weight406.62 g/mol
Exact Mass406.33
IUPAC Name3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C23H42N4O2/c1-2-26-15-7-8-21(26)18-24-22(28)10-9-20-11-16-27(17-12-20)23(29)19-25-13-5-3-4-6-14-25/h20-21H,2-19H2,1H3,(H,24,28)
InChIKeyDKYJTKQIOVHTBV-UHFFFAOYSA-N
XLogP2.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The IUPAC name of 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (CID 45233796) is 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is CCN1CCCC1CNC(=O)CCC1CCN(C(=O)CN2CCCCCC2)CC1.
What is the InChIKey of 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
The InChIKey is DKYJTKQIOVHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O2/c1-2-26-15-7-8-21(26)18-24-22(28)10-9-20-11-16-27(17-12-20)23(29)19-25-13-5-3-4-6-14-25/h20-21H,2-19H2,1H3,(H,24,28).
What are the key properties of 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?
3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide has a molecular weight of 406.62 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is sourced from PubChem (CID 45233796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).