N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide

C21H23NO3 — CID 71843424

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO3/c1-2-18(22-21(23)12-9-16-7-4-3-5-8-16)17-10-11-19-20(15-17)25-14-6-13-24-19/h3-5,7-12,15,18H,2,6,13-14H2,1H3,(H,22,23)
InChIKeyJKPVZXSBFYXWMI-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.13
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide (PubChem CID 71843424) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
PubChem CID71843424
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO3/c1-2-18(22-21(23)12-9-16-7-4-3-5-8-16)17-10-11-19-20(15-17)25-14-6-13-24-19/h3-5,7-12,15,18H,2,6,13-14H2,1H3,(H,22,23)
InChIKeyJKPVZXSBFYXWMI-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 95081063
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
CID 59752693
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide (CID 71843424) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide is CCC(NC(=O)C=Cc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide?
The InChIKey is JKPVZXSBFYXWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-18(22-21(23)12-9-16-7-4-3-5-8-16)17-10-11-19-20(15-17)25-14-6-13-24-19/h3-5,7-12,15,18H,2,6,13-14H2,1H3,(H,22,23).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 4.13, 5 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)propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71843424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).