3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one

C14H19N3O2 — CID 115119054

IUPAC3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNC3CCNC3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-3-2-10(8-13(12)19-14(17)18)4-7-16-11-5-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeyMCBFFXIBVOGONT-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.63
Rot. Bonds4

About 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one

3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one (PubChem CID 115119054) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
PubChem CID115119054
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNC3CCNC3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-3-2-10(8-13(12)19-14(17)18)4-7-16-11-5-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeyMCBFFXIBVOGONT-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115119055
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
3-methyl-5-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 116925717
N-[2-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-amine
CID 115119037
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110796288
2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 19092102
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one (CID 115119054) is 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CCNC3CCNC3)ccc21.
What is the InChIKey of 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is MCBFFXIBVOGONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-12-3-2-10(8-13(12)19-14(17)18)4-7-16-11-5-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3.
What are the key properties of 3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one?
3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.63, 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-ylamino)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115119054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).