N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide

C25H32N2O3 — CID 22048629

IUPACN-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)25(28)26-22-6-3-5-21(16-22)20-9-11-27(12-10-20)17-19-7-8-23-24(15-19)30-14-4-13-29-23/h3,5-8,15-16,18,20H,4,9-14,17H2,1-2H3,(H,26,28)
InChIKeyIKWZDXXQURHLIM-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.82
Rot. Bonds5

About N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048629) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048629
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)25(28)26-22-6-3-5-21(16-22)20-9-11-27(12-10-20)17-19-7-8-23-24(15-19)30-14-4-13-29-23/h3,5-8,15-16,18,20H,4,9-14,17H2,1-2H3,(H,26,28)
InChIKeyIKWZDXXQURHLIM-UHFFFAOYSA-N
XLogP4.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
2-methyl-N-[3-[1-[[3-(4-methylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 16756522
N-[3-[1-[[3-(4-tert-butylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16756523
N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048888
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 91368577
N-[3-[1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049315
N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
N-[3-[1-[[6-chloro-1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048772
N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651275
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
2-methyl-N-[3-[1-[[4-(3-methylbutoxy)naphthalen-1-yl]methyl]piperidin-4-yl]phenyl]propanamide
CID 22048876

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048629) is N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4c(c3)OCCCO4)CC2)c1.
What is the InChIKey of N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is IKWZDXXQURHLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18(2)25(28)26-22-6-3-5-21(16-22)20-9-11-27(12-10-20)17-19-7-8-23-24(15-19)30-14-4-13-29-23/h3,5-8,15-16,18,20H,4,9-14,17H2,1-2H3,(H,26,28).
What are the key properties of N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 408.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).