N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C22H24FN3O5 — CID 24548040

IUPACN-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1F
InChIInChI=1S/C22H24FN3O5/c1-29-18-4-2-15(10-17(18)23)13-25-6-8-26(9-7-25)21(27)12-24-22(28)16-3-5-19-20(11-16)31-14-30-19/h2-5,10-11H,6-9,12-14H2,1H3,(H,24,28)
InChIKeySBKJWARXDWFPHQ-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.64
Rot. Bonds6

About N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24548040) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID24548040
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC NameN-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1F
InChIInChI=1S/C22H24FN3O5/c1-29-18-4-2-15(10-17(18)23)13-25-6-8-26(9-7-25)21(27)12-24-22(28)16-3-5-19-20(11-16)31-14-30-19/h2-5,10-11H,6-9,12-14H2,1H3,(H,24,28)
InChIKeySBKJWARXDWFPHQ-UHFFFAOYSA-N
XLogP1.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 86885851
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
N-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 31608138
N-[2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46669638
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112796113
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
CID 4807042
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 24548040) is N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1F.
What is the InChIKey of N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SBKJWARXDWFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-29-18-4-2-15(10-17(18)23)13-25-6-8-26(9-7-25)21(27)12-24-22(28)16-3-5-19-20(11-16)31-14-30-19/h2-5,10-11H,6-9,12-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24548040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).