1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid

C20H28N2O5 — CID 119236349

IUPAC1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28N2O5/c1-15-6-3-4-7-17(15)27-13-5-8-18(23)21(2)14-19(24)22-11-9-16(10-12-22)20(25)26/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,25,26)
InChIKeyQURNOHBMPGVFLQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.94
Rot. Bonds8

About 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236349) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236349
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28N2O5/c1-15-6-3-4-7-17(15)27-13-5-8-18(23)21(2)14-19(24)22-11-9-16(10-12-22)20(25)26/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,25,26)
InChIKeyQURNOHBMPGVFLQ-UHFFFAOYSA-N
XLogP1.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butanoyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55898192
1-[2-(N,2-dimethylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657444
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[2-[4-cyclopentylbutanoyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236283
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 60592852
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
1-[2-[3-(4-tert-butylphenyl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236178
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[2-[methyl-(2-propan-2-yloxybenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236371
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 119236349) is 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid is Cc1ccccc1OCCCC(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is QURNOHBMPGVFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-15-6-3-4-7-17(15)27-13-5-8-18(23)21(2)14-19(24)22-11-9-16(10-12-22)20(25)26/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).