N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide

C25H31N3O4 — CID 23742090

IUPACN-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C25H31N3O4/c1-17-8-7-9-18(25(2,3)4)22(17)26-24(30)28-14-12-27(13-15-28)23(29)21-16-31-19-10-5-6-11-20(19)32-21/h5-11,21H,12-16H2,1-4H3,(H,26,30)
InChIKeyVLVJXLBJKBJNST-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.81
Rot. Bonds2

About N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide

N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide (PubChem CID 23742090) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
PubChem CID23742090
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C25H31N3O4/c1-17-8-7-9-18(25(2,3)4)22(17)26-24(30)28-14-12-27(13-15-28)23(29)21-16-31-19-10-5-6-11-20(19)32-21/h5-11,21H,12-16H2,1-4H3,(H,26,30)
InChIKeyVLVJXLBJKBJNST-UHFFFAOYSA-N
XLogP3.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 8655715
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide (CID 23742090) is N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide is Cc1cccc(C(C)(C)C)c1NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is VLVJXLBJKBJNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-8-7-9-18(25(2,3)4)22(17)26-24(30)28-14-12-27(13-15-28)23(29)21-16-31-19-10-5-6-11-20(19)32-21/h5-11,21H,12-16H2,1-4H3,(H,26,30).
What are the key properties of N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 23742090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).