3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C15H21N3O2 — CID 115969276

IUPAC3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCC(N)C1CCN(CCn2c(=O)oc3ccccc32)C1
InChIInChI=1S/C15H21N3O2/c1-11(16)12-6-7-17(10-12)8-9-18-13-4-2-3-5-14(13)20-15(18)19/h2-5,11-12H,6-10,16H2,1H3
InChIKeyPHIYCRZYQXAAJO-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.26
Rot. Bonds4

About 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 115969276) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID115969276
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCC(N)C1CCN(CCn2c(=O)oc3ccccc32)C1
InChIInChI=1S/C15H21N3O2/c1-11(16)12-6-7-17(10-12)8-9-18-13-4-2-3-5-14(13)20-15(18)19/h2-5,11-12H,6-10,16H2,1H3
InChIKeyPHIYCRZYQXAAJO-UHFFFAOYSA-N
XLogP1.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 77081794
3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95205926
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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660
3-(2-amino-2-cyclopentylethyl)-1,3-benzoxazol-2-one
CID 104747231
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 77094773

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 115969276) is 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is CC(N)C1CCN(CCn2c(=O)oc3ccccc32)C1.
What is the InChIKey of 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is PHIYCRZYQXAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(16)12-6-7-17(10-12)8-9-18-13-4-2-3-5-14(13)20-15(18)19/h2-5,11-12H,6-10,16H2,1H3.
What are the key properties of 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115969276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).