5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid

C21H31N3O4 — CID 122122349

IUPAC5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(CNC(=O)N2CC(C)CC(C(=O)O)C2)N2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4/c1-15-3-5-17(6-4-15)19(23-7-9-28-10-8-23)12-22-21(27)24-13-16(2)11-18(14-24)20(25)26/h3-6,16,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyFASSTJAYXDFNNR-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.12
Rot. Bonds5

About 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122349) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122122349
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(CNC(=O)N2CC(C)CC(C(=O)O)C2)N2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4/c1-15-3-5-17(6-4-15)19(23-7-9-28-10-8-23)12-22-21(27)24-13-16(2)11-18(14-24)20(25)26/h3-6,16,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyFASSTJAYXDFNNR-UHFFFAOYSA-N
XLogP2.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]cyclohexanecarboxamide
CID 51630213
(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide
CID 124619890
N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N-(2-phenylethyl)oxamide
CID 30835257
4-methyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834547
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835185
2-amino-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 119859927
N-benzyl-N'-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835176
1-cyclopropyl-3-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]urea
CID 51710229
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 18588986
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]butanamide;hydrochloride
CID 52984360
4-(4-methylphenyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]butanamide
CID 110302631
4-amino-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]pentanamide;dihydrochloride
CID 120564908

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid (CID 122122349) is 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid is Cc1ccc(C(CNC(=O)N2CC(C)CC(C(=O)O)C2)N2CCOCC2)cc1.
What is the InChIKey of 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is FASSTJAYXDFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15-3-5-17(6-4-15)19(23-7-9-28-10-8-23)12-22-21(27)24-13-16(2)11-18(14-24)20(25)26/h3-6,16,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).