1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide

C20H29BrN2O3 — CID 51129252

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(Cc2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C20H29BrN2O3/c1-3-5-14(2)22-20(24)15-6-4-7-23(12-15)13-16-10-18-19(11-17(16)21)26-9-8-25-18/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24)
InChIKeyWCDUNZXTKJKEQM-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.74
Rot. Bonds6

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide (PubChem CID 51129252) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
PubChem CID51129252
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(Cc2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C20H29BrN2O3/c1-3-5-14(2)22-20(24)15-6-4-7-23(12-15)13-16-10-18-19(11-17(16)21)26-9-8-25-18/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24)
InChIKeyWCDUNZXTKJKEQM-UHFFFAOYSA-N
XLogP3.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide
CID 97259775
1-[(2-fluorophenyl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 43924676
1-[(3,4-dichlorophenyl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 43924672
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 93492247
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
(3R)-N-[(2S)-butan-2-yl]-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490067
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916384
(3S)-N-[(2S)-pentan-2-yl]-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 94378643
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 127264806
1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 49444073

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide (CID 51129252) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide is CCCC(C)NC(=O)C1CCCN(Cc2cc3c(cc2Br)OCCO3)C1.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide?
The InChIKey is WCDUNZXTKJKEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-3-5-14(2)22-20(24)15-6-4-7-23(12-15)13-16-10-18-19(11-17(16)21)26-9-8-25-18/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24).
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 51129252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).