N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

C21H28BrN3O4 — CID 55890217

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H28BrN3O4/c1-14(16-12-18-19(13-17(16)22)29-11-10-28-18)23-20(26)15-4-8-25(9-5-15)21(27)24-6-2-3-7-24/h12-15H,2-11H2,1H3,(H,23,26)
InChIKeyFNEYGWGIRRLDMM-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.33
Rot. Bonds3

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 55890217) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
PubChem CID55890217
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H28BrN3O4/c1-14(16-12-18-19(13-17(16)22)29-11-10-28-18)23-20(26)15-4-8-25(9-5-15)21(27)24-6-2-3-7-24/h12-15H,2-11H2,1H3,(H,23,26)
InChIKeyFNEYGWGIRRLDMM-UHFFFAOYSA-N
XLogP3.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119297698
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624260
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55889444
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55889958
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 131896032
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 55566755

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (CID 55890217) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is CC(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is FNEYGWGIRRLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-14(16-12-18-19(13-17(16)22)29-11-10-28-18)23-20(26)15-4-8-25(9-5-15)21(27)24-6-2-3-7-24/h12-15H,2-11H2,1H3,(H,23,26).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 466.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55890217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).