2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole

C14H18N2O — CID 55165181

IUPAC2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole
SMILESCCC1(c2nc3c(C)cccc3o2)CCNC1
InChIInChI=1S/C14H18N2O/c1-3-14(7-8-15-9-14)13-16-12-10(2)5-4-6-11(12)17-13/h4-6,15H,3,7-9H2,1-2H3
InChIKeyOMGUDETXBLMJFG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.78
Rot. Bonds2

About 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole

2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole (PubChem CID 55165181) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole
PubChem CID55165181
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole
SMILESCCC1(c2nc3c(C)cccc3o2)CCNC1
InChIInChI=1S/C14H18N2O/c1-3-14(7-8-15-9-14)13-16-12-10(2)5-4-6-11(12)17-13/h4-6,15H,3,7-9H2,1-2H3
InChIKeyOMGUDETXBLMJFG-UHFFFAOYSA-N
XLogP2.78
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole (CID 55165181) is 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole is CCC1(c2nc3c(C)cccc3o2)CCNC1.
What is the InChIKey of 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole?
The InChIKey is OMGUDETXBLMJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-14(7-8-15-9-14)13-16-12-10(2)5-4-6-11(12)17-13/h4-6,15H,3,7-9H2,1-2H3.
What are the key properties of 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole?
2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole has a molecular weight of 230.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpyrrolidin-3-yl)-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 55165181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).