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

C22H27N3O3 — CID 113112475

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-15-12-16(2)21(17(3)13-15)23-22(26)25-8-6-24(7-9-25)18-4-5-19-20(14-18)28-11-10-27-19/h4-5,12-14H,6-11H2,1-3H3,(H,23,26)
InChIKeyHKYPZENMUHUHEY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.74
Rot. Bonds2

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide (PubChem CID 113112475) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
PubChem CID113112475
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-15-12-16(2)21(17(3)13-15)23-22(26)25-8-6-24(7-9-25)18-4-5-19-20(14-18)28-11-10-27-19/h4-5,12-14H,6-11H2,1-3H3,(H,23,26)
InChIKeyHKYPZENMUHUHEY-UHFFFAOYSA-N
XLogP3.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114031
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide (CID 113112475) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide is Cc1cc(C)c(NC(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(C)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The InChIKey is HKYPZENMUHUHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-12-16(2)21(17(3)13-15)23-22(26)25-8-6-24(7-9-25)18-4-5-19-20(14-18)28-11-10-27-19/h4-5,12-14H,6-11H2,1-3H3,(H,23,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113112475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).