1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

C17H25ClN4O — CID 71872027

IUPAC1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CN(Cc3ccncc3Cl)CC2C)CC1
InChIInChI=1S/C17H25ClN4O/c1-13-10-20(11-15-3-4-19-9-16(15)18)12-17(13)22-7-5-21(6-8-22)14(2)23/h3-4,9,13,17H,5-8,10-12H2,1-2H3
InChIKeyYIOXBHHIKVOYPI-UHFFFAOYSA-N
MW336.87 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 71872027) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID71872027
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CN(Cc3ccncc3Cl)CC2C)CC1
InChIInChI=1S/C17H25ClN4O/c1-13-10-20(11-15-3-4-19-9-16(15)18)12-17(13)22-7-5-21(6-8-22)14(2)23/h3-4,9,13,17H,5-8,10-12H2,1-2H3
InChIKeyYIOXBHHIKVOYPI-UHFFFAOYSA-N
XLogP1.72
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 71872027) is 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CN(Cc3ccncc3Cl)CC2C)CC1.
What is the InChIKey of 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is YIOXBHHIKVOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-13-10-20(11-15-3-4-19-9-16(15)18)12-17(13)22-7-5-21(6-8-22)14(2)23/h3-4,9,13,17H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 336.87 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3-chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71872027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).