2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

C17H19ClN2O — CID 9327085

IUPAC2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C17H19ClN2O/c18-12-17(21)20-10-8-19(9-11-20)13-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2
InChIKeyOXJKQVHSPFERIM-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 9327085) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID9327085
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C17H19ClN2O/c18-12-17(21)20-10-8-19(9-11-20)13-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2
InChIKeyOXJKQVHSPFERIM-UHFFFAOYSA-N
XLogP2.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (CID 9327085) is 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is OXJKQVHSPFERIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-12-17(21)20-10-8-19(9-11-20)13-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2.
What are the key properties of 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 302.81 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).