N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide

C24H33N3O3 — CID 139942496

IUPACN-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCc1ccc([C@@H](C#N)[C@H](NC(=O)CCC(=O)N2CCOCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O3/c1-18-7-9-19(10-8-18)21(17-25)24(20-5-3-2-4-6-20)26-22(28)11-12-23(29)27-13-15-30-16-14-27/h7-10,20-21,24H,2-6,11-16H2,1H3,(H,26,28)/t21-,24-/m1/s1
InChIKeyYUVSNBZAIMVWFJ-ZJSXRUAMSA-N
MW411.55 g/mol
LogP3.31
Rot. Bonds7

About N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide

N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 139942496) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID139942496
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCc1ccc([C@@H](C#N)[C@H](NC(=O)CCC(=O)N2CCOCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O3/c1-18-7-9-19(10-8-18)21(17-25)24(20-5-3-2-4-6-20)26-22(28)11-12-23(29)27-13-15-30-16-14-27/h7-10,20-21,24H,2-6,11-16H2,1H3,(H,26,28)/t21-,24-/m1/s1
InChIKeyYUVSNBZAIMVWFJ-ZJSXRUAMSA-N
XLogP3.31
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide (CID 139942496) is N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide is Cc1ccc([C@@H](C#N)[C@H](NC(=O)CCC(=O)N2CCOCC2)C2CCCCC2)cc1.
What is the InChIKey of N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is YUVSNBZAIMVWFJ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18-7-9-19(10-8-18)21(17-25)24(20-5-3-2-4-6-20)26-22(28)11-12-23(29)27-13-15-30-16-14-27/h7-10,20-21,24H,2-6,11-16H2,1H3,(H,26,28)/t21-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide?
N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 411.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-cyano-1-cyclohexyl-2-(4-methylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 139942496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).