3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C24H29N3O3 — CID 55452694

IUPAC3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCc2ccccc2CN2CCCC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-24(29)27(21-10-4-5-11-22(21)30-18)15-12-23(28)25-16-19-8-2-3-9-20(19)17-26-13-6-7-14-26/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
InChIKeyDBRCSLOXVJJXIO-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.10
Rot. Bonds7

About 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 55452694) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID55452694
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCc2ccccc2CN2CCCC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-24(29)27(21-10-4-5-11-22(21)30-18)15-12-23(28)25-16-19-8-2-3-9-20(19)17-26-13-6-7-14-26/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
InChIKeyDBRCSLOXVJJXIO-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 94173628
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55742502
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 100834425

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 55452694) is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is CC1Oc2ccccc2N(CCC(=O)NCc2ccccc2CN2CCCC2)C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is DBRCSLOXVJJXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-24(29)27(21-10-4-5-11-22(21)30-18)15-12-23(28)25-16-19-8-2-3-9-20(19)17-26-13-6-7-14-26/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28).
What are the key properties of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 407.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 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-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55452694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).