1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone

C13H21N3O2 — CID 143534587

IUPAC1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC2=CCCC=N2)CC1
InChIInChI=1S/C13H21N3O2/c1-18-11-13(17)16-8-6-15(7-9-16)10-12-4-2-3-5-14-12/h4-5H,2-3,6-11H2,1H3
InChIKeyUXJKCBKQNZQWFO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.53
Rot. Bonds4

About 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 143534587) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID143534587
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC2=CCCC=N2)CC1
InChIInChI=1S/C13H21N3O2/c1-18-11-13(17)16-8-6-15(7-9-16)10-12-4-2-3-5-14-12/h4-5H,2-3,6-11H2,1H3
InChIKeyUXJKCBKQNZQWFO-UHFFFAOYSA-N
XLogP0.53
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone (CID 143534587) is 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(CC2=CCCC=N2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is UXJKCBKQNZQWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-18-11-13(17)16-8-6-15(7-9-16)10-12-4-2-3-5-14-12/h4-5H,2-3,6-11H2,1H3.
What are the key properties of 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 251.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydropyridin-6-ylmethyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 143534587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).