N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H28N2O4 — CID 118473411

IUPACN-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc4c(c3C)OCCO4)C2)cc1
InChIInChI=1S/C23H28N2O4/c1-15-21(8-9-22-23(15)28-13-12-27-22)25-11-10-20(14-25)29-19-6-4-18(5-7-19)16(2)24-17(3)26/h4-9,16,20H,10-14H2,1-3H3,(H,24,26)/t16-,20?/m0/s1
InChIKeyCEVUKOPBJOVABQ-DJZRFWRSSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds5

About N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473411) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473411
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc4c(c3C)OCCO4)C2)cc1
InChIInChI=1S/C23H28N2O4/c1-15-21(8-9-22-23(15)28-13-12-27-22)25-11-10-20(14-25)29-19-6-4-18(5-7-19)16(2)24-17(3)26/h4-9,16,20H,10-14H2,1-3H3,(H,24,26)/t16-,20?/m0/s1
InChIKeyCEVUKOPBJOVABQ-DJZRFWRSSA-N
XLogP3.62
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473411) is N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc4c(c3C)OCCO4)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is CEVUKOPBJOVABQ-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-21(8-9-22-23(15)28-13-12-27-22)25-11-10-20(14-25)29-19-6-4-18(5-7-19)16(2)24-17(3)26/h4-9,16,20H,10-14H2,1-3H3,(H,24,26)/t16-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).