4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one

C16H24ClN3O — CID 114851201

IUPAC4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one
SMILESCC(C)CNCc1ccc(Cl)cc1N1CCNC(=O)C1C
InChIInChI=1S/C16H24ClN3O/c1-11(2)9-18-10-13-4-5-14(17)8-15(13)20-7-6-19-16(21)12(20)3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3,(H,19,21)
InChIKeyXBSCZGPJGLKHQU-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.41
Rot. Bonds5

About 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one

4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one (PubChem CID 114851201) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one
PubChem CID114851201
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one
SMILESCC(C)CNCc1ccc(Cl)cc1N1CCNC(=O)C1C
InChIInChI=1S/C16H24ClN3O/c1-11(2)9-18-10-13-4-5-14(17)8-15(13)20-7-6-19-16(21)12(20)3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3,(H,19,21)
InChIKeyXBSCZGPJGLKHQU-UHFFFAOYSA-N
XLogP2.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one (CID 114851201) is 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one is CC(C)CNCc1ccc(Cl)cc1N1CCNC(=O)C1C.
What is the InChIKey of 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one?
The InChIKey is XBSCZGPJGLKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-11(2)9-18-10-13-4-5-14(17)8-15(13)20-7-6-19-16(21)12(20)3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3,(H,19,21).
What are the key properties of 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one?
4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one has a molecular weight of 309.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 114851201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).