3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

C17H16ClNO3 — CID 94070209

IUPAC3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3/c1-11(19-17(20)13-3-2-4-14(18)9-13)12-5-6-15-16(10-12)22-8-7-21-15/h2-6,9-11H,7-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyWCCAFFBLEMVGHR-NSHDSACASA-N
MW317.77 g/mol
LogP3.60
Rot. Bonds3

About 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (PubChem CID 94070209) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
PubChem CID94070209
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3/c1-11(19-17(20)13-3-2-4-14(18)9-13)12-5-6-15-16(10-12)22-8-7-21-15/h2-6,9-11H,7-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyWCCAFFBLEMVGHR-NSHDSACASA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (CID 94070209) is 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The InChIKey is WCCAFFBLEMVGHR-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11(19-17(20)13-3-2-4-14(18)9-13)12-5-6-15-16(10-12)22-8-7-21-15/h2-6,9-11H,7-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide has a molecular weight of 317.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is sourced from PubChem (CID 94070209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).