N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide

C24H27FN4O4 — CID 18574731

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CC1
InChIInChI=1S/C24H27FN4O4/c25-18-3-1-2-4-19(18)28-9-11-29(12-10-28)20(14-26-23(30)24(31)27-17-6-7-17)16-5-8-21-22(13-16)33-15-32-21/h1-5,8,13,17,20H,6-7,9-12,14-15H2,(H,26,30)(H,27,31)
InChIKeyPCDODIQVWFHNCJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP1.81
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide (PubChem CID 18574731) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
PubChem CID18574731
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CC1
InChIInChI=1S/C24H27FN4O4/c25-18-3-1-2-4-19(18)28-9-11-29(12-10-28)20(14-26-23(30)24(31)27-17-6-7-17)16-5-8-21-22(13-16)33-15-32-21/h1-5,8,13,17,20H,6-7,9-12,14-15H2,(H,26,30)(H,27,31)
InChIKeyPCDODIQVWFHNCJ-UHFFFAOYSA-N
XLogP1.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
CID 30673964
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
CID 18574706
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-cyclohexyloxamide
CID 30673479
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 26842895
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 41234760
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide (CID 18574731) is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide is O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide?
The InChIKey is PCDODIQVWFHNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c25-18-3-1-2-4-19(18)28-9-11-29(12-10-28)20(14-26-23(30)24(31)27-17-6-7-17)16-5-8-21-22(13-16)33-15-32-21/h1-5,8,13,17,20H,6-7,9-12,14-15H2,(H,26,30)(H,27,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide has a molecular weight of 454.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide is sourced from PubChem (CID 18574731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).