1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone

C14H19F2N3O — CID 80505019

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(F)c(F)c2)C(CN)C1
InChIInChI=1S/C14H19F2N3O/c1-18-4-5-19(11(8-17)9-18)14(20)7-10-2-3-12(15)13(16)6-10/h2-3,6,11H,4-5,7-9,17H2,1H3
InChIKeyVDPJHDSUHFRCRS-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.61
Rot. Bonds3

About 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 80505019) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID80505019
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(F)c(F)c2)C(CN)C1
InChIInChI=1S/C14H19F2N3O/c1-18-4-5-19(11(8-17)9-18)14(20)7-10-2-3-12(15)13(16)6-10/h2-3,6,11H,4-5,7-9,17H2,1H3
InChIKeyVDPJHDSUHFRCRS-UHFFFAOYSA-N
XLogP0.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 80505019) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone is CN1CCN(C(=O)Cc2ccc(F)c(F)c2)C(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is VDPJHDSUHFRCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-18-4-5-19(11(8-17)9-18)14(20)7-10-2-3-12(15)13(16)6-10/h2-3,6,11H,4-5,7-9,17H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 283.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 80505019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).