N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide

C14H18F2N4O — CID 6894489

IUPACN-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N/N=C/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N4O/c1-19-4-6-20(7-5-19)10-14(21)18-17-9-11-2-3-12(15)13(16)8-11/h2-3,8-9H,4-7,10H2,1H3,(H,18,21)/b17-9+
InChIKeyOFDMCLUZLXSPPM-RQZCQDPDSA-N
MW296.32 g/mol
LogP0.66
Rot. Bonds4

About N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide

N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 6894489) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID6894489
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N/N=C/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N4O/c1-19-4-6-20(7-5-19)10-14(21)18-17-9-11-2-3-12(15)13(16)8-11/h2-3,8-9H,4-7,10H2,1H3,(H,18,21)/b17-9+
InChIKeyOFDMCLUZLXSPPM-RQZCQDPDSA-N
XLogP0.66
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide (CID 6894489) is N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N/N=C/c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is OFDMCLUZLXSPPM-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-19-4-6-20(7-5-19)10-14(21)18-17-9-11-2-3-12(15)13(16)8-11/h2-3,8-9H,4-7,10H2,1H3,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 296.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 6894489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).