N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide

C20H20BrN3O4 — CID 5011473

IUPACN-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C20H20BrN3O4/c21-14-5-7-15(8-6-14)22-20(26)24-11-9-23(10-12-24)19(25)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18H,9-13H2,(H,22,26)
InChIKeyHKDYOKAMRUULNH-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.97
Rot. Bonds2

About N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide

N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide (PubChem CID 5011473) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
PubChem CID5011473
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C20H20BrN3O4/c21-14-5-7-15(8-6-14)22-20(26)24-11-9-23(10-12-24)19(25)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18H,9-13H2,(H,22,26)
InChIKeyHKDYOKAMRUULNH-UHFFFAOYSA-N
XLogP2.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
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
[(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
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 133321878
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 23742090

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide (CID 5011473) is N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide is O=C(Nc1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is HKDYOKAMRUULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c21-14-5-7-15(8-6-14)22-20(26)24-11-9-23(10-12-24)19(25)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18H,9-13H2,(H,22,26).
What are the key properties of N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide?
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 5011473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).