methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate

C16H23NO3 — CID 143159418

IUPACmethyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)N(C)C2CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(17(2)15-8-10-20-11-9-15)13-4-6-14(7-5-13)16(18)19-3/h4-7,12,15H,8-11H2,1-3H3
InChIKeyNKFYKRGMKXZWKI-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.64
Rot. Bonds4

About methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate

methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate (PubChem CID 143159418) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
PubChem CID143159418
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)N(C)C2CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(17(2)15-8-10-20-11-9-15)13-4-6-14(7-5-13)16(18)19-3/h4-7,12,15H,8-11H2,1-3H3
InChIKeyNKFYKRGMKXZWKI-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate (CID 143159418) is methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate is COC(=O)c1ccc(C(C)N(C)C2CCOCC2)cc1.
What is the InChIKey of methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate?
The InChIKey is NKFYKRGMKXZWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(17(2)15-8-10-20-11-9-15)13-4-6-14(7-5-13)16(18)19-3/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate?
methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate is sourced from PubChem (CID 143159418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).