N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

C19H27N3O3 — CID 94173628

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C19H27N3O3/c1-3-21-11-6-7-15(21)13-20-18(23)10-12-22-16-8-4-5-9-17(16)25-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyXMZWBCPRFRNQOI-CABCVRRESA-N
MW345.44 g/mol
LogP1.79
Rot. Bonds6

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 94173628) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID94173628
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C19H27N3O3/c1-3-21-11-6-7-15(21)13-20-18(23)10-12-22-16-8-4-5-9-17(16)25-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyXMZWBCPRFRNQOI-CABCVRRESA-N
XLogP1.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 94173628) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is CCN1CCC[C@H]1CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is XMZWBCPRFRNQOI-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-21-11-6-7-15(21)13-20-18(23)10-12-22-16-8-4-5-9-17(16)25-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 345.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 94173628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).