N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide

C21H24N2O3 — CID 71600093

IUPACN-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H24N2O3/c1-14(22-15(2)24)16-3-5-17(6-4-16)18-12-23(13-18)19-7-8-20-21(11-19)26-10-9-25-20/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyKBVKWLUVDSQGKC-AWEZNQCLSA-N
MW352.43 g/mol
LogP3.26
Rot. Bonds4

About N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide (PubChem CID 71600093) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide
PubChem CID71600093
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H24N2O3/c1-14(22-15(2)24)16-3-5-17(6-4-16)18-12-23(13-18)19-7-8-20-21(11-19)26-10-9-25-20/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyKBVKWLUVDSQGKC-AWEZNQCLSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide (CID 71600093) is N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
The InChIKey is KBVKWLUVDSQGKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(22-15(2)24)16-3-5-17(6-4-16)18-12-23(13-18)19-7-8-20-21(11-19)26-10-9-25-20/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 71600093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).