1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

C18H27N3O3 — CID 98613367

IUPAC1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H27N3O3/c1-12(2)16(17(22)21-10-13(3)24-14(4)11-21)20-18(23)19-15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H2,19,20,23)/t13-,14-,16+/m1/s1
InChIKeyWFQVGWNHWVOKSE-FMKPAKJESA-N
MW333.43 g/mol
LogP2.47
Rot. Bonds4

About 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 98613367) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
PubChem CID98613367
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H27N3O3/c1-12(2)16(17(22)21-10-13(3)24-14(4)11-21)20-18(23)19-15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H2,19,20,23)/t13-,14-,16+/m1/s1
InChIKeyWFQVGWNHWVOKSE-FMKPAKJESA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 98498863
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
1-[(2R)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782465
1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782466
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate
CID 97225791
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
N-(4-anilinophenyl)-2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetamide
CID 108504006

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (CID 98613367) is 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is WFQVGWNHWVOKSE-FMKPAKJESA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)16(17(22)21-10-13(3)24-14(4)11-21)20-18(23)19-15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H2,19,20,23)/t13-,14-,16+/m1/s1.
What are the key properties of 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 333.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 98613367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).