(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

C22H27N3O3 — CID 92578987

IUPAC(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCC(C)CC(=O)N1CCO[C@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1
InChIInChI=1S/C22H27N3O3/c1-16(2)12-20(26)25-10-11-28-22(15-25,21(23)27)14-17-4-3-5-19(13-17)18-6-8-24-9-7-18/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,23,27)/t22-/m0/s1
InChIKeyPLERNFZLFKARSH-QFIPXVFZSA-N
MW381.48 g/mol
LogP2.42
Rot. Bonds6

About (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92578987) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92578987
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCC(C)CC(=O)N1CCO[C@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1
InChIInChI=1S/C22H27N3O3/c1-16(2)12-20(26)25-10-11-28-22(15-25,21(23)27)14-17-4-3-5-19(13-17)18-6-8-24-9-7-18/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,23,27)/t22-/m0/s1
InChIKeyPLERNFZLFKARSH-QFIPXVFZSA-N
XLogP2.42
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylbutanoyl)-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 110233107
4-(3-methylbutanoyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233047
(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92574627
(2R)-4-(3-methylbutanoyl)-2-[[4-(3-methylphenyl)phenyl]methyl]morpholine-2-carboxamide
CID 92561025
(2S)-4-benzoyl-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92574060
(2R)-2-[(3-phenylphenyl)methyl]-4-propanoylmorpholine-2-carboxamide
CID 92585376
(2S)-4-(3-methoxybenzoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92599569
(2R)-4-(2-methoxyacetyl)-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 92610806
(2R)-N-cyclopropyl-4-(3-methylbutanoyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92578984
4-(2-ethoxybenzoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 110232994
4-butanoyl-2-[[3-(4-methylphenyl)phenyl]methyl]morpholine-2-carboxamide
CID 110233206
(2R)-N-methyl-4-(2-methylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92553097

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (CID 92578987) is (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is CC(C)CC(=O)N1CCO[C@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1.
What is the InChIKey of (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is PLERNFZLFKARSH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)12-20(26)25-10-11-28-22(15-25,21(23)27)14-17-4-3-5-19(13-17)18-6-8-24-9-7-18/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,23,27)/t22-/m0/s1.
What are the key properties of (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92578987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).