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

C25H31FN4O4 — CID 18574688

IUPACN'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O4/c1-2-3-10-27-24(31)25(32)28-16-21(18-4-9-22-23(15-18)34-17-33-22)30-13-11-29(12-14-30)20-7-5-19(26)6-8-20/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,31)(H,28,32)
InChIKeyRWACMBJPTGJCRD-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.45
Rot. Bonds8

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

N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide (PubChem CID 18574688) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
PubChem CID18574688
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC NameN'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O4/c1-2-3-10-27-24(31)25(32)28-16-21(18-4-9-22-23(15-18)34-17-33-22)30-13-11-29(12-14-30)20-7-5-19(26)6-8-20/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,31)(H,28,32)
InChIKeyRWACMBJPTGJCRD-UHFFFAOYSA-N
XLogP2.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.45
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'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 29095166
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide
CID 30673903
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 92693436
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 7178033
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(oxolan-2-ylmethyl)oxamide
CID 16812792
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide (CID 18574688) is N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide is CCCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide?
The InChIKey is RWACMBJPTGJCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-2-3-10-27-24(31)25(32)28-16-21(18-4-9-22-23(15-18)34-17-33-22)30-13-11-29(12-14-30)20-7-5-19(26)6-8-20/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide?
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide has a molecular weight of 470.55 g/mol, XLogP of 2.45, 8 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-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide is sourced from PubChem (CID 18574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).