1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide

C25H28N2O5 — CID 17397776

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(CCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H28N2O5/c28-21(19-7-9-22-23(17-19)32-16-4-15-31-22)8-10-24(29)27-13-11-18(12-14-27)25(30)26-20-5-2-1-3-6-20/h1-3,5-7,9,17-18H,4,8,10-16H2,(H,26,30)
InChIKeyJTKQXPQNFSOCOS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 17397776) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID17397776
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(CCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H28N2O5/c28-21(19-7-9-22-23(17-19)32-16-4-15-31-22)8-10-24(29)27-13-11-18(12-14-27)25(30)26-20-5-2-1-3-6-20/h1-3,5-7,9,17-18H,4,8,10-16H2,(H,26,30)
InChIKeyJTKQXPQNFSOCOS-UHFFFAOYSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9170572
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
1-[2-(7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 75399691
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 40855407
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008331
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
CID 110344553
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 52871794

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide (CID 17397776) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide is O=C(CCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is JTKQXPQNFSOCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c28-21(19-7-9-22-23(17-19)32-16-4-15-31-22)8-10-24(29)27-13-11-18(12-14-27)25(30)26-20-5-2-1-3-6-20/h1-3,5-7,9,17-18H,4,8,10-16H2,(H,26,30).
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 17397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).