N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide

C26H27NO3 — CID 56728627

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(CCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27NO3/c28-26(18-21-10-5-2-6-11-21)27-23(14-12-20-8-3-1-4-9-20)22-13-15-24-25(19-22)30-17-7-16-29-24/h1-6,8-11,13,15,19,23H,7,12,14,16-18H2,(H,27,28)
InChIKeyKNDQYMQTWWWYOS-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.88
Rot. Bonds7

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide (PubChem CID 56728627) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
PubChem CID56728627
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(CCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27NO3/c28-26(18-21-10-5-2-6-11-21)27-23(14-12-20-8-3-1-4-9-20)22-13-15-24-25(19-22)30-17-7-16-29-24/h1-6,8-11,13,15,19,23H,7,12,14,16-18H2,(H,27,28)
InChIKeyKNDQYMQTWWWYOS-UHFFFAOYSA-N
XLogP4.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51590172
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 92581970
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide
CID 92582222
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenoxyethyl]-2-methylpropanamide
CID 18340878
N-[(1S)-1,3-diphenylpropyl]propanamide
CID 138984444
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide (CID 56728627) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(CCc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide?
The InChIKey is KNDQYMQTWWWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c28-26(18-21-10-5-2-6-11-21)27-23(14-12-20-8-3-1-4-9-20)22-13-15-24-25(19-22)30-17-7-16-29-24/h1-6,8-11,13,15,19,23H,7,12,14,16-18H2,(H,27,28).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide has a molecular weight of 401.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide is sourced from PubChem (CID 56728627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).