(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide

C23H35N3O3 — CID 156586890

IUPAC(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
SMILESCCN(C)C1(CNC(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2C)CCCCC1
InChIInChI=1S/C23H35N3O3/c1-5-25(3)23(13-9-6-10-14-23)16-24-22(28)21-20(26(4)19(27)15-29-21)18-12-8-7-11-17(18)2/h7-8,11-12,20-21H,5-6,9-10,13-16H2,1-4H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyXKDZDXLBRVPXQK-RTWAWAEBSA-N
MW401.55 g/mol
LogP2.66
Rot. Bonds6

About (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide

(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide (PubChem CID 156586890) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
PubChem CID156586890
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
SMILESCCN(C)C1(CNC(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2C)CCCCC1
InChIInChI=1S/C23H35N3O3/c1-5-25(3)23(13-9-6-10-14-23)16-24-22(28)21-20(26(4)19(27)15-29-21)18-12-8-7-11-17(18)2/h7-8,11-12,20-21H,5-6,9-10,13-16H2,1-4H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyXKDZDXLBRVPXQK-RTWAWAEBSA-N
XLogP2.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide (CID 156586890) is (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide is CCN(C)C1(CNC(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2C)CCCCC1.
What is the InChIKey of (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide?
The InChIKey is XKDZDXLBRVPXQK-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-5-25(3)23(13-9-6-10-14-23)16-24-22(28)21-20(26(4)19(27)15-29-21)18-12-8-7-11-17(18)2/h7-8,11-12,20-21H,5-6,9-10,13-16H2,1-4H3,(H,24,28)/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide?
(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 156586890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).