N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide

C18H18ClNO3 — CID 7311230

IUPACN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
SMILESC[C@H](NC(=O)Cc1ccccc1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H18ClNO3/c1-12(20-18(21)9-13-5-3-2-4-6-13)14-10-16-17(11-15(14)19)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeySOFYRTOJDRLLLP-LBPRGKRZSA-N
MW331.80 g/mol
LogP3.53
Rot. Bonds4

About N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide

N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide (PubChem CID 7311230) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
PubChem CID7311230
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide
SMILESC[C@H](NC(=O)Cc1ccccc1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H18ClNO3/c1-12(20-18(21)9-13-5-3-2-4-6-13)14-10-16-17(11-15(14)19)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeySOFYRTOJDRLLLP-LBPRGKRZSA-N
XLogP3.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 7471799
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
N-[1-(2,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42925134
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
CID 55863624
N-[1-(2,4-dichlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51311614
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
CID 43330426
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 4790552

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide?
The IUPAC name of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide (CID 7311230) is N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide is C[C@H](NC(=O)Cc1ccccc1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide?
The InChIKey is SOFYRTOJDRLLLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(20-18(21)9-13-5-3-2-4-6-13)14-10-16-17(11-15(14)19)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide?
N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide has a molecular weight of 331.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylacetamide is sourced from PubChem (CID 7311230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).