N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide

C24H30N4O5 — CID 42390316

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-31-20-6-4-19(5-7-20)28-13-11-27(12-14-28)10-2-9-25-23(29)24(30)26-18-3-8-21-22(17-18)33-16-15-32-21/h3-8,17H,2,9-16H2,1H3,(H,25,29)(H,26,30)
InChIKeyZCPBGVBHVAYYPA-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.73
Rot. Bonds7

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42390316) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42390316
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-31-20-6-4-19(5-7-20)28-13-11-27(12-14-28)10-2-9-25-23(29)24(30)26-18-3-8-21-22(17-18)33-16-15-32-21/h3-8,17H,2,9-16H2,1H3,(H,25,29)(H,26,30)
InChIKeyZCPBGVBHVAYYPA-UHFFFAOYSA-N
XLogP1.73
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268579
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 41234836
N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268515
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N'-(2-methylphenyl)oxamide
CID 42390414
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide (CID 42390316) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide is COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is ZCPBGVBHVAYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-31-20-6-4-19(5-7-20)28-13-11-27(12-14-28)10-2-9-25-23(29)24(30)26-18-3-8-21-22(17-18)33-16-15-32-21/h3-8,17H,2,9-16H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 454.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42390316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).