N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C20H26Cl2N4O3 — CID 11059260

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N4O3/c1-13(2)9-18(25-20(28)26-5-7-29-8-6-26)19(27)24-15(12-23)10-14-3-4-16(21)17(22)11-14/h3-4,11,13,15,18H,5-10H2,1-2H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyRZVRIXXIHBUGHA-YJBOKZPZSA-N
MW441.36 g/mol
LogP3.00
Rot. Bonds7

About N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 11059260) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID11059260
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N4O3/c1-13(2)9-18(25-20(28)26-5-7-29-8-6-26)19(27)24-15(12-23)10-14-3-4-16(21)17(22)11-14/h3-4,11,13,15,18H,5-10H2,1-2H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyRZVRIXXIHBUGHA-YJBOKZPZSA-N
XLogP3.00
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 9843168
Morpholine-4-carboxylic acid {1-[(benzyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11810830
2-(3,4-dichlorophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 2542286
N-[(2R)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11731802
4-Morpholineacetamide, N-(1-(3,4-dichlorophenyl)propyl)-
CID 3039075
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)-N-methylpropanamide
CID 69587858
N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11069103
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260412
N-[3-(4-chlorophenyl)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260435
N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 57321483
2-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 57684549
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 57889583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 11059260) is N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]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)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is RZVRIXXIHBUGHA-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3/c1-13(2)9-18(25-20(28)26-5-7-29-8-6-26)19(27)24-15(12-23)10-14-3-4-16(21)17(22)11-14/h3-4,11,13,15,18H,5-10H2,1-2H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 441.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11059260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).