4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H21N3O2 — CID 173113216

IUPAC4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(CCN2CCCC2)c2ccccc2O1
InChIInChI=1S/C15H21N3O2/c16-15(19)14-11-18(10-9-17-7-3-4-8-17)12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H2,16,19)
InChIKeyIIMOYTKQWXKWMS-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.84
Rot. Bonds4

About 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 173113216) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID173113216
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(CCN2CCCC2)c2ccccc2O1
InChIInChI=1S/C15H21N3O2/c16-15(19)14-11-18(10-9-17-7-3-4-8-17)12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H2,16,19)
InChIKeyIIMOYTKQWXKWMS-UHFFFAOYSA-N
XLogP0.84
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 173113216) is 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(CCN2CCCC2)c2ccccc2O1.
What is the InChIKey of 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IIMOYTKQWXKWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-15(19)14-11-18(10-9-17-7-3-4-8-17)12-5-1-2-6-13(12)20-14/h1-2,5-6,14H,3-4,7-11H2,(H2,16,19).
What are the key properties of 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 173113216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).