N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide

C22H25FN4O4 — CID 42390476

IUPACN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25FN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29)
InChIKeyAXVGRIFSKDDWEW-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.82
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42390476) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42390476
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25FN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29)
InChIKeyAXVGRIFSKDDWEW-UHFFFAOYSA-N
XLogP1.82
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 50757756
N'-cyclopropyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390559
N'-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268330
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide (CID 42390476) is N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide is O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is AXVGRIFSKDDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 428.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42390476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).