N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide

C20H22ClNO3 — CID 55467050

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-2-16(15-6-4-3-5-7-15)20(23)22-9-8-14-12-17(21)19-18(13-14)24-10-11-25-19/h3-7,12-13,16H,2,8-11H2,1H3,(H,22,23)
InChIKeySYFFCPMCFCHPPZ-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.96
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide (PubChem CID 55467050) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
PubChem CID55467050
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-2-16(15-6-4-3-5-7-15)20(23)22-9-8-14-12-17(21)19-18(13-14)24-10-11-25-19/h3-7,12-13,16H,2,8-11H2,1H3,(H,22,23)
InChIKeySYFFCPMCFCHPPZ-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide
CID 24655180
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea
CID 36520782
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 16577145
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 55645989
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119275772
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide (CID 55467050) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide is CCC(C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide?
The InChIKey is SYFFCPMCFCHPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-16(15-6-4-3-5-7-15)20(23)22-9-8-14-12-17(21)19-18(13-14)24-10-11-25-19/h3-7,12-13,16H,2,8-11H2,1H3,(H,22,23).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide has a molecular weight of 359.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 55467050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).