N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C21H29ClN4O4 — CID 10884634

IUPACN-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1
InChIInChI=1S/C21H29ClN4O4/c1-15(2)10-19(25-21(28)26-6-8-29-9-7-26)20(27)24-18(12-23)14-30-13-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,6-10,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
InChIKeyLUDXTOOSADNGBU-MOPGFXCFSA-N
MW436.94 g/mol
LogP2.32
Rot. Bonds9

About N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 10884634) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID10884634
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC NameN-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1
InChIInChI=1S/C21H29ClN4O4/c1-15(2)10-19(25-21(28)26-6-8-29-9-7-26)20(27)24-18(12-23)14-30-13-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,6-10,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
InChIKeyLUDXTOOSADNGBU-MOPGFXCFSA-N
XLogP2.32
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Morpholine-4-Carboxylic Acid (1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl)Amide
CID 5287799
N-((S)-1-((R)-2-(benzyloxy)-1-cyanoethylamino)-3-cyclohexyl-1-oxopropan-2-yl)morpholine-4-carboxamide
CID 10252805
Morpholine-4-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-3,3-dimethyl-butyl}-amide
CID 11058796
Morpholine-4-carboxylic acid (1-{[(2-chloro-benzyloxymethyl)-cyano-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 11732856
N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10896077
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 10906131
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 11059525
Morpholine-4-carboxylic acid (1-{[cyano-(2-methyl-benzyloxymethyl)-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 10938614
Morpholine-4-carboxylic acid (1-{[(4-chloro-benzyloxymethyl)-cyano-methyl]-carbamoyl}-3-methyl-butyl)-amide
CID 11826257
N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
CID 46937176
N-[(2S)-1-[[(2R)-1-imino-3-phenylmethoxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 23585971
1-[2-(2-Chlorophenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone
CID 119784366

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 10884634) is N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is LUDXTOOSADNGBU-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H29ClN4O4/c1-15(2)10-19(25-21(28)26-6-8-29-9-7-26)20(27)24-18(12-23)14-30-13-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,6-10,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-2-[(3-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10884634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).