[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone

C24H31ClN2O — CID 142994026

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone
SMILESCCCC(CC)c1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H31ClN2O/c1-3-6-20(4-2)21-7-5-8-22(17-21)24(28)27-15-13-26(14-16-27)18-19-9-11-23(25)12-10-19/h5,7-12,17,20H,3-4,6,13-16,18H2,1-2H3
InChIKeyRAHQUNBUMFPBJX-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.59
Rot. Bonds7

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone (PubChem CID 142994026) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone
PubChem CID142994026
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone
SMILESCCCC(CC)c1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H31ClN2O/c1-3-6-20(4-2)21-7-5-8-22(17-21)24(28)27-15-13-26(14-16-27)18-19-9-11-23(25)12-10-19/h5,7-12,17,20H,3-4,6,13-16,18H2,1-2H3
InChIKeyRAHQUNBUMFPBJX-UHFFFAOYSA-N
XLogP5.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone (CID 142994026) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone is CCCC(CC)c1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone?
The InChIKey is RAHQUNBUMFPBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O/c1-3-6-20(4-2)21-7-5-8-22(17-21)24(28)27-15-13-26(14-16-27)18-19-9-11-23(25)12-10-19/h5,7-12,17,20H,3-4,6,13-16,18H2,1-2H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone has a molecular weight of 398.98 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-hexan-3-ylphenyl)methanone is sourced from PubChem (CID 142994026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).