3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one

C18H27N3O2 — CID 124853601

IUPAC3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one
SMILESCCN1CC[C@@H](N(C)CCn2c(=O)oc3ccccc32)C[C@H]1C
InChIInChI=1S/C18H27N3O2/c1-4-20-10-9-15(13-14(20)2)19(3)11-12-21-16-7-5-6-8-17(16)23-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyRIHXBKJHUAAUOO-HUUCEWRRSA-N
MW317.43 g/mol
LogP2.40
Rot. Bonds5

About 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one

3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one (PubChem CID 124853601) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one
PubChem CID124853601
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one
SMILESCCN1CC[C@@H](N(C)CCn2c(=O)oc3ccccc32)C[C@H]1C
InChIInChI=1S/C18H27N3O2/c1-4-20-10-9-15(13-14(20)2)19(3)11-12-21-16-7-5-6-8-17(16)23-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyRIHXBKJHUAAUOO-HUUCEWRRSA-N
XLogP2.40
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[cyclopropyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]amino]propanoic acid
CID 60838868
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-(2-oxo-1,3-benzoxazol-3-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 126772645
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728306
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one (CID 124853601) is 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one is CCN1CC[C@@H](N(C)CCn2c(=O)oc3ccccc32)C[C@H]1C.
What is the InChIKey of 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is RIHXBKJHUAAUOO-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-20-10-9-15(13-14(20)2)19(3)11-12-21-16-7-5-6-8-17(16)23-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one?
3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 317.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 124853601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).