ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate

C15H25N3O2 — CID 66118425

IUPACethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1cncn1C)N1CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-3-20-15(19)10-13(14-11-16-12-17(14)2)18-8-6-4-5-7-9-18/h11-13H,3-10H2,1-2H3
InChIKeyIWMXHAPZUCPHJH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.29
Rot. Bonds5

About ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate

ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 66118425) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate
PubChem CID66118425
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nameethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1cncn1C)N1CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-3-20-15(19)10-13(14-11-16-12-17(14)2)18-8-6-4-5-7-9-18/h11-13H,3-10H2,1-2H3
InChIKeyIWMXHAPZUCPHJH-UHFFFAOYSA-N
XLogP2.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117993
ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
CID 66118831
ethyl 3-morpholin-4-yl-3-(3-propylimidazol-4-yl)propanoate
CID 66131257
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844868
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
2-(3-methylimidazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 66117100
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate (CID 66118425) is ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate is CCOC(=O)CC(c1cncn1C)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is IWMXHAPZUCPHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-20-15(19)10-13(14-11-16-12-17(14)2)18-8-6-4-5-7-9-18/h11-13H,3-10H2,1-2H3.
What are the key properties of ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate?
ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 66118425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).