ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate

C13H26N2O3 — CID 65079017

IUPACethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCCOCC1
InChIInChI=1S/C13H26N2O3/c1-4-18-12(16)13(14-8-9-15(2)3)6-5-10-17-11-7-13/h14H,4-11H2,1-3H3
InChIKeyKAHZYSDOEFXELV-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.64
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate (PubChem CID 65079017) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
PubChem CID65079017
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCCOCC1
InChIInChI=1S/C13H26N2O3/c1-4-18-12(16)13(14-8-9-15(2)3)6-5-10-17-11-7-13/h14H,4-11H2,1-3H3
InChIKeyKAHZYSDOEFXELV-UHFFFAOYSA-N
XLogP0.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate 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

ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
CID 65079406
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64759457
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
1-[2-(dimethylamino)ethylamino]cyclobutane-1-carboxamide
CID 60996759
ethyl 3-[2-(dimethylamino)ethylamino]-2-methyloxolane-3-carboxylate
CID 82718775
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 4-(cyclopentylamino)oxane-4-carboxylate
CID 54892867
ethyl 3-[2-(dimethylamino)ethylamino]-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467403
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
4-[2-(diethylamino)ethylamino]oxane-4-carboxamide
CID 61004988
methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
CID 65079465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate (CID 65079017) is ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate is CCOC(=O)C1(NCCN(C)C)CCCOCC1.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
The InChIKey is KAHZYSDOEFXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-18-12(16)13(14-8-9-15(2)3)6-5-10-17-11-7-13/h14H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate is sourced from PubChem (CID 65079017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).