3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one

C14H19N3O2 — CID 115210603

IUPAC3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCCC3CCNC3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-3-2-11(8-13(12)19-14(17)18)16-7-5-10-4-6-15-9-10/h2-3,8,10,15-16H,4-7,9H2,1H3
InChIKeyMWFJGEFLYFTNBG-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.54
Rot. Bonds4

About 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one

3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one (PubChem CID 115210603) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
PubChem CID115210603
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCCC3CCNC3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-3-2-11(8-13(12)19-14(17)18)16-7-5-10-4-6-15-9-10/h2-3,8,10,15-16H,4-7,9H2,1H3
InChIKeyMWFJGEFLYFTNBG-UHFFFAOYSA-N
XLogP1.54
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
3-methyl-2-oxo-N-(2-piperidin-3-ylethyl)-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119979260
3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
CID 115119054
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119312603
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
2-methyl-N-(2-piperidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115211282
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
2-methyl-N-(2-pyrrolidin-3-ylethyl)pyrazol-3-amine
CID 103542541
3-methyl-5-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 116925717
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107280703
N-(2-piperidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115211281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one (CID 115210603) is 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(NCCC3CCNC3)ccc21.
What is the InChIKey of 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one?
The InChIKey is MWFJGEFLYFTNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-12-3-2-11(8-13(12)19-14(17)18)16-7-5-10-4-6-15-9-10/h2-3,8,10,15-16H,4-7,9H2,1H3.
What are the key properties of 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one?
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one is sourced from PubChem (CID 115210603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).