N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide

C15H23F2N3O — CID 70291414

IUPACN-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(CC2=C(F)CCC=C2F)CC1
InChIInChI=1S/C15H23F2N3O/c1-12(21)18-5-6-19-7-9-20(10-8-19)11-13-14(16)3-2-4-15(13)17/h3H,2,4-11H2,1H3,(H,18,21)
InChIKeyMNWQJOXNDUORBL-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.61
Rot. Bonds5

About N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide

N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 70291414) has the molecular formula C15H23F2N3O and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
PubChem CID70291414
Molecular FormulaC15H23F2N3O
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC NameN-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(CC2=C(F)CCC=C2F)CC1
InChIInChI=1S/C15H23F2N3O/c1-12(21)18-5-6-19-7-9-20(10-8-19)11-13-14(16)3-2-4-15(13)17/h3H,2,4-11H2,1H3,(H,18,21)
InChIKeyMNWQJOXNDUORBL-UHFFFAOYSA-N
XLogP1.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide (CID 70291414) is N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCN(CC2=C(F)CCC=C2F)CC1.
What is the InChIKey of N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is MNWQJOXNDUORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O/c1-12(21)18-5-6-19-7-9-20(10-8-19)11-13-14(16)3-2-4-15(13)17/h3H,2,4-11H2,1H3,(H,18,21).
What are the key properties of N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide?
N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 299.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 70291414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).