N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide

C22H27NO4 — CID 94345223

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
SMILESC[C@H](NC(=O)CCCOCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27NO4/c1-17(19-10-11-20-21(15-19)27-14-6-13-26-20)23-22(24)9-5-12-25-16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyRGFSRYJUBJSQJW-KRWDZBQOSA-N
MW369.46 g/mol
LogP4.02
Rot. Bonds8

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide (PubChem CID 94345223) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
PubChem CID94345223
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
SMILESC[C@H](NC(=O)CCCOCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27NO4/c1-17(19-10-11-20-21(15-19)27-14-6-13-26-20)23-22(24)9-5-12-25-16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyRGFSRYJUBJSQJW-KRWDZBQOSA-N
XLogP4.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55594384
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenylmethoxybenzamide
CID 9166024
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenylmethoxyethanamine
CID 82712701
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propanamide
CID 39497534

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide (CID 94345223) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide is C[C@H](NC(=O)CCCOCc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide?
The InChIKey is RGFSRYJUBJSQJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-17(19-10-11-20-21(15-19)27-14-6-13-26-20)23-22(24)9-5-12-25-16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide has a molecular weight of 369.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide is sourced from PubChem (CID 94345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).