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

C21H31N3O3 — CID 122122094

IUPAC5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CN1CCC(NC(=O)N2CC(C)CC(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-15-11-18(20(25)26)14-24(12-15)21(27)22-19-7-9-23(10-8-19)13-17-6-4-3-5-16(17)2/h3-6,15,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyPKOJOKOWKMFPBX-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.71
Rot. Bonds4

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

5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122094) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122122094
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CN1CCC(NC(=O)N2CC(C)CC(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-15-11-18(20(25)26)14-24(12-15)21(27)22-19-7-9-23(10-8-19)13-17-6-4-3-5-16(17)2/h3-6,15,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyPKOJOKOWKMFPBX-UHFFFAOYSA-N
XLogP2.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121188
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 126785841
4-(3-hydroxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 112835200
1-[[3-(2-chlorophenyl)cyclobutyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123979
5-methyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-3-carboxylic acid
CID 122123028
4-(4-acetyl-2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 55796259
2-acetamido-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 87020158
1-[(2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101857
5-methyl-1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylcarbamoyl)piperidine-3-carboxylic acid
CID 122123842
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]furan-3-carboxamide
CID 136577828

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122122094) is 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid is Cc1ccccc1CN1CCC(NC(=O)N2CC(C)CC(C(=O)O)C2)CC1.
What is the InChIKey of 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is PKOJOKOWKMFPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-11-18(20(25)26)14-24(12-15)21(27)22-19-7-9-23(10-8-19)13-17-6-4-3-5-16(17)2/h3-6,15,18-19H,7-14H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).