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

C25H31N3O4 — CID 100834425

IUPACN-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1CN(Cc2cccc(CNC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)c2)CCO1
InChIInChI=1S/C25H31N3O4/c1-18-16-27(12-13-31-18)17-21-7-5-6-20(14-21)15-26-24(29)10-11-28-22-8-3-4-9-23(22)32-19(2)25(28)30/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyYCQBONVKNRSCMH-MOPGFXCFSA-N
MW437.54 g/mol
LogP2.73
Rot. Bonds7

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

N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 100834425) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID100834425
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1CN(Cc2cccc(CNC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)c2)CCO1
InChIInChI=1S/C25H31N3O4/c1-18-16-27(12-13-31-18)17-21-7-5-6-20(14-21)15-26-24(29)10-11-28-22-8-3-4-9-23(22)32-19(2)25(28)30/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyYCQBONVKNRSCMH-MOPGFXCFSA-N
XLogP2.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
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N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2,3-dihydroindole-1-carboxamide
CID 47744242
1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylurea
CID 60586672
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 47900135
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]propanamide
CID 55709557
2-methyl-N-[2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-2-oxoethyl]butanamide
CID 47900404
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119864272
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 100834425) is N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is C[C@@H]1CN(Cc2cccc(CNC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)c2)CCO1.
What is the InChIKey of N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is YCQBONVKNRSCMH-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18-16-27(12-13-31-18)17-21-7-5-6-20(14-21)15-26-24(29)10-11-28-22-8-3-4-9-23(22)32-19(2)25(28)30/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 100834425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).