N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide

C21H24FN3O3 — CID 42224330

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24FN3O3/c22-17-4-1-2-5-18(17)25-12-10-24(11-13-25)9-3-8-23-21(26)16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
InChIKeyIOAIBSFGRHOGSG-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.50
Rot. Bonds6

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42224330) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42224330
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24FN3O3/c22-17-4-1-2-5-18(17)25-12-10-24(11-13-25)9-3-8-23-21(26)16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
InChIKeyIOAIBSFGRHOGSG-UHFFFAOYSA-N
XLogP2.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119705
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 46369846
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 42224330) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IOAIBSFGRHOGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-17-4-1-2-5-18(17)25-12-10-24(11-13-25)9-3-8-23-21(26)16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).