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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Related Compounds

N-(2-aminoethyl)-2,6-difluorocyclohexa-1,5-diene-1-carboxamide
CID 68304541
9-Methyl-8-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrazin-6-one
CID 71180337
1-[4-(4-Amino-2,6-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
CID 118656601
[2-Fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
CID 123870136
2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 135265860
(2,6-Difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 142404137
(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
CID 177186636
2-piperazin-1-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489898
1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489972
N-(2-aminoethyl)-N-[(Z,2E)-6,6,6-trifluoro-2-propylidenehex-3-enyl]acetamide
CID 162556626
Piperazin-1-ium-1-yl-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methanone
CID 162574733
(Z,3E)-1-[(2S)-2-ethylpiperazin-1-yl]-3-(1-fluoroethylidene)hex-4-en-1-one
CID 178781828

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).