3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide

C18H25N3O3 — CID 119536558

IUPAC3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCC2CCNC2)C1=O
InChIInChI=1S/C18H25N3O3/c1-13-18(23)21(15-4-2-3-5-16(15)24-13)11-8-17(22)20-10-7-14-6-9-19-12-14/h2-5,13-14,19H,6-12H2,1H3,(H,20,22)
InChIKeyYPLVKUUVNXBXOD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.31
Rot. Bonds6

About 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide (PubChem CID 119536558) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
PubChem CID119536558
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCC2CCNC2)C1=O
InChIInChI=1S/C18H25N3O3/c1-13-18(23)21(15-4-2-3-5-16(15)24-13)11-8-17(22)20-10-7-14-6-9-19-12-14/h2-5,13-14,19H,6-12H2,1H3,(H,20,22)
InChIKeyYPLVKUUVNXBXOD-UHFFFAOYSA-N
XLogP1.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119532014
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
N-[2-(2-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 40811789
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120556722

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide (CID 119536558) is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide.
What is the SMILES notation for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The canonical SMILES for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide is CC1Oc2ccccc2N(CCC(=O)NCCC2CCNC2)C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The InChIKey is YPLVKUUVNXBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-18(23)21(15-4-2-3-5-16(15)24-13)11-8-17(22)20-10-7-14-6-9-19-12-14/h2-5,13-14,19H,6-12H2,1H3,(H,20,22).
What are the key properties of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide?
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide has a molecular weight of 331.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide is sourced from PubChem (CID 119536558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).