N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide

C19H27BrN2O3 — CID 97259775

IUPACN-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1CCCN(Cc2cc3c(cc2Br)OCCCO3)C1
InChIInChI=1S/C19H27BrN2O3/c1-13(2)19(23)21-15-5-3-6-22(12-15)11-14-9-17-18(10-16(14)20)25-8-4-7-24-17/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyDFHMQFBMYVFRRG-OAHLLOKOSA-N
MW411.34 g/mol
LogP3.35
Rot. Bonds4

About N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide

N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide (PubChem CID 97259775) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide
PubChem CID97259775
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC NameN-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1CCCN(Cc2cc3c(cc2Br)OCCCO3)C1
InChIInChI=1S/C19H27BrN2O3/c1-13(2)19(23)21-15-5-3-6-22(12-15)11-14-9-17-18(10-16(14)20)25-8-4-7-24-17/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyDFHMQFBMYVFRRG-OAHLLOKOSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 51129252
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916384
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3S)-1-ethylpiperidin-3-yl]acetamide
CID 124753795
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide (CID 97259775) is N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1CCCN(Cc2cc3c(cc2Br)OCCCO3)C1.
What is the InChIKey of N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide?
The InChIKey is DFHMQFBMYVFRRG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-13(2)19(23)21-15-5-3-6-22(12-15)11-14-9-17-18(10-16(14)20)25-8-4-7-24-17/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide?
N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide has a molecular weight of 411.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 97259775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).