4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C21H25N3O5 — CID 113114031

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(OC)c1
InChIInChI=1S/C21H25N3O5/c1-26-16-4-5-17(19(14-16)27-2)22-21(25)24-9-7-23(8-10-24)15-3-6-18-20(13-15)29-12-11-28-18/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyFHJPCZYGMYUWLS-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.83
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 113114031) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID113114031
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(OC)c1
InChIInChI=1S/C21H25N3O5/c1-26-16-4-5-17(19(14-16)27-2)22-21(25)24-9-7-23(8-10-24)15-3-6-18-20(13-15)29-12-11-28-18/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyFHJPCZYGMYUWLS-UHFFFAOYSA-N
XLogP2.83
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
N-(2,4-dimethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113114029
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
N-(2,4-dimethoxyphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112429
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143680
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
N-(2,4-dimethoxyphenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921278
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 113114031) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(OC)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is FHJPCZYGMYUWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-26-16-4-5-17(19(14-16)27-2)22-21(25)24-9-7-23(8-10-24)15-3-6-18-20(13-15)29-12-11-28-18/h3-6,13-14H,7-12H2,1-2H3,(H,22,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113114031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).