2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid

C20H28N2O4 — CID 120691836

IUPAC2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)CCc2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H28N2O4/c1-2-3-12-21-19(24)16-10-13-22(14-11-16)18(23)9-8-15-6-4-5-7-17(15)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,25,26)
InChIKeyWXTIPRWIKJNJRQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.47
Rot. Bonds8

About 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid

2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 120691836) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID120691836
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)CCc2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H28N2O4/c1-2-3-12-21-19(24)16-10-13-22(14-11-16)18(23)9-8-15-6-4-5-7-17(15)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,25,26)
InChIKeyWXTIPRWIKJNJRQ-UHFFFAOYSA-N
XLogP2.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzamidoethyl)-1-pentanoylpiperidine-4-carboxamide
CID 46103996
1-[3-(2-methoxyphenyl)propanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974466
N-butyl-1-(4-hydroxybutanoyl)piperidine-4-carboxamide
CID 79205196
1-(2-naphthalen-1-ylacetyl)-N-pentylpiperidine-4-carboxamide
CID 55718134
N-pentyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 55717821
1-(1-hexanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881318
3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469
1-(1-octanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881314
N-benzyl-1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxamide
CID 31588009
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
1-[3-(4-ethylphenyl)propanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55778891

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid (CID 120691836) is 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid is CCCCNC(=O)C1CCN(C(=O)CCc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is WXTIPRWIKJNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-3-12-21-19(24)16-10-13-22(14-11-16)18(23)9-8-15-6-4-5-7-17(15)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(butylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120691836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).