4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

C22H27F2N3O2 — CID 56517196

IUPAC4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCN1CCN(c2ccccc2CNC(=O)CCCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-26-10-12-27(13-11-26)20-6-3-2-5-17(20)16-25-22(28)7-4-14-29-21-9-8-18(23)15-19(21)24/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,25,28)
InChIKeyYJCFNPWECBBQTK-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.19
Rot. Bonds8

About 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (PubChem CID 56517196) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
PubChem CID56517196
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCN1CCN(c2ccccc2CNC(=O)CCCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-26-10-12-27(13-11-26)20-6-3-2-5-17(20)16-25-22(28)7-4-14-29-21-9-8-18(23)15-19(21)24/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,25,28)
InChIKeyYJCFNPWECBBQTK-UHFFFAOYSA-N
XLogP3.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(2-fluorophenoxy)butanamide
CID 60554347
5-(4-bromophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pentanamide
CID 56517492
N-[[2-(3-fluorophenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 72550200
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109020713
4-(2-fluorophenoxy)-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 55960505
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 56517039
N-[2-(2,4-difluorophenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976157
4-(4-hydroxyphenyl)sulfanyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pentanamide
CID 91042386
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
4-butoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56516937
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (CID 56517196) is 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is CN1CCN(c2ccccc2CNC(=O)CCCOc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is YJCFNPWECBBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-26-10-12-27(13-11-26)20-6-3-2-5-17(20)16-25-22(28)7-4-14-29-21-9-8-18(23)15-19(21)24/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,25,28).
What are the key properties of 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 403.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 56517196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).