ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate

C18H28N3O4+ — CID 91482902

IUPACethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate
SMILESCCOC(=O)N(Cc1cc2c(cn1)OCCO2)C1CC[N+](C)(C)CC1
InChIInChI=1S/C18H28N3O4/c1-4-23-18(22)20(15-5-7-21(2,3)8-6-15)13-14-11-16-17(12-19-14)25-10-9-24-16/h11-12,15H,4-10,13H2,1-3H3/q+1
InChIKeyIRVQHRJPBDFCNA-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.05
Rot. Bonds4

About ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate

ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate (PubChem CID 91482902) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate
PubChem CID91482902
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Nameethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate
SMILESCCOC(=O)N(Cc1cc2c(cn1)OCCO2)C1CC[N+](C)(C)CC1
InChIInChI=1S/C18H28N3O4/c1-4-23-18(22)20(15-5-7-21(2,3)8-6-15)13-14-11-16-17(12-19-14)25-10-9-24-16/h11-12,15H,4-10,13H2,1-3H3/q+1
InChIKeyIRVQHRJPBDFCNA-UHFFFAOYSA-N
XLogP2.05
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate?
The IUPAC name of ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate (CID 91482902) is ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate.
What is the SMILES notation for ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate?
The canonical SMILES for ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate is CCOC(=O)N(Cc1cc2c(cn1)OCCO2)C1CC[N+](C)(C)CC1.
What is the InChIKey of ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate?
The InChIKey is IRVQHRJPBDFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O4/c1-4-23-18(22)20(15-5-7-21(2,3)8-6-15)13-14-11-16-17(12-19-14)25-10-9-24-16/h11-12,15H,4-10,13H2,1-3H3/q+1.
What are the key properties of ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate?
ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate has a molecular weight of 350.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-(1,1-dimethylpiperidin-1-ium-4-yl)carbamate is sourced from PubChem (CID 91482902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).