1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid

C19H28N2O3 — CID 122001930

IUPAC1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1C(CC(C)C)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-13(2)12-17(16-7-5-4-6-14(16)3)20-19(24)21-10-8-15(9-11-21)18(22)23/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRWOFWOBVQYOUOQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.59
Rot. Bonds5

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

1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122001930) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122001930
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1C(CC(C)C)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-13(2)12-17(16-7-5-4-6-14(16)3)20-19(24)21-10-8-15(9-11-21)18(22)23/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRWOFWOBVQYOUOQ-UHFFFAOYSA-N
XLogP3.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(2-methoxyphenyl)-3-methylbutyl]carbamoyl]piperidine-4-carboxylic acid
CID 122004761
1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012013
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
CID 97072666
2-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119184887
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134805
(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
1-[1-(2-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 4681970
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-3-carboxamide;hydrochloride
CID 119323136

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid (CID 122001930) is 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid is Cc1ccccc1C(CC(C)C)NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is RWOFWOBVQYOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(2)12-17(16-7-5-4-6-14(16)3)20-19(24)21-10-8-15(9-11-21)18(22)23/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122001930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).