[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate

C21H33NO5 — CID 89121948

IUPAC[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate
SMILESCCNCCOCCOC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(C)=O
InChIInChI=1S/C21H33NO5/c1-7-22-10-11-25-12-13-26-20(24)27-19-16(3)9-8-15(2)18(19)21(5,6)14-17(4)23/h8-9,22H,7,10-14H2,1-6H3
InChIKeyWQXVYNNZZXANDA-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.70
Rot. Bonds11

About [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate

[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate (PubChem CID 89121948) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate.

Molecular Properties

Compound Name[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate
PubChem CID89121948
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate
SMILESCCNCCOCCOC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(C)=O
InChIInChI=1S/C21H33NO5/c1-7-22-10-11-25-12-13-26-20(24)27-19-16(3)9-8-15(2)18(19)21(5,6)14-17(4)23/h8-9,22H,7,10-14H2,1-6H3
InChIKeyWQXVYNNZZXANDA-UHFFFAOYSA-N
XLogP3.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate 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-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate
CID 87754910
[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide
CID 59689048
4-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]butan-2-one
CID 137458388
3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
CID 10789852
2-[2-(ethylamino)ethoxy]ethyl N-methylcarbamate
CID 87801035
2-[2-(2,3-dimethylphenoxy)ethoxy]-N-ethylethanamine
CID 82353922
[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 170949266
2-[2-(propylamino)ethoxy]ethyl 2-methylbenzoate
CID 82532614
N-[2-[2-[2-(ethylamino)ethylamino]ethoxy]ethyl]acetamide
CID 155740927
2-[2-(2-methylanilino)ethoxy]ethyl butanoate
CID 102065090
1-[3-[2-(ethylamino)ethoxy]propoxy]propan-2-one
CID 142364697
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520

Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate?
The IUPAC name of [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate (CID 89121948) is [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate.
What is the SMILES notation for [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate?
The canonical SMILES for [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate is CCNCCOCCOC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(C)=O.
What is the InChIKey of [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate?
The InChIKey is WQXVYNNZZXANDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-7-22-10-11-25-12-13-26-20(24)27-19-16(3)9-8-15(2)18(19)21(5,6)14-17(4)23/h8-9,22H,7,10-14H2,1-6H3.
What are the key properties of [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate?
[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate has a molecular weight of 379.50 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] 2-[2-(ethylamino)ethoxy]ethyl carbonate is sourced from PubChem (CID 89121948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).