2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate

C18H25BrN2O5 — CID 168944996

IUPAC2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OCCN2CCC23COC3)c(OC)cc1Br
InChIInChI=1S/C18H25BrN2O5/c1-23-15-10-14(19)16(24-2)9-13(15)3-5-20-17(22)26-8-7-21-6-4-18(21)11-25-12-18/h9-10H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyJLTCELPJRXGSEL-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.21
Rot. Bonds8

About 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate

2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate (PubChem CID 168944996) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
PubChem CID168944996
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OCCN2CCC23COC3)c(OC)cc1Br
InChIInChI=1S/C18H25BrN2O5/c1-23-15-10-14(19)16(24-2)9-13(15)3-5-20-17(22)26-8-7-21-6-4-18(21)11-25-12-18/h9-10H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyJLTCELPJRXGSEL-UHFFFAOYSA-N
XLogP2.21
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl N-[2-(4-bromo-5-hydroxy-2-methoxyphenyl)ethyl]carbamate
CID 168944731
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
CID 168944737
propyl N-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethyl]carbamate
CID 168944771
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944990
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol
CID 168944719
1-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862894
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The IUPAC name of 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate (CID 168944996) is 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The canonical SMILES for 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate is COc1cc(CCNC(=O)OCCN2CCC23COC3)c(OC)cc1Br.
What is the InChIKey of 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The InChIKey is JLTCELPJRXGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O5/c1-23-15-10-14(19)16(24-2)9-13(15)3-5-20-17(22)26-8-7-21-6-4-18(21)11-25-12-18/h9-10H,3-8,11-12H2,1-2H3,(H,20,22).
What are the key properties of 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 429.31 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 168944996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).