4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid

C21H30N2O4 — CID 119181832

IUPAC4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCCCCN(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-3-4-13-22(2)20(25)17-11-14-23(15-12-17)19(24)10-7-16-5-8-18(9-6-16)21(26)27/h5-6,8-9,17H,3-4,7,10-15H2,1-2H3,(H,26,27)
InChIKeyMDMVDYMCOLXOOA-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.81
Rot. Bonds8

About 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 119181832) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID119181832
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCCCCN(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-3-4-13-22(2)20(25)17-11-14-23(15-12-17)19(24)10-7-16-5-8-18(9-6-16)21(26)27/h5-6,8-9,17H,3-4,7,10-15H2,1-2H3,(H,26,27)
InChIKeyMDMVDYMCOLXOOA-UHFFFAOYSA-N
XLogP2.81
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-methyl-1-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 55950402
N-butyl-1-[2-(4-fluorophenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 113005666
1-[3-(4-ethylphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 84514231
4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
N-butyl-1-[2-(4-ethylphenoxy)acetyl]-N-methylpiperidine-4-carboxamide
CID 55949891
1-(7-aminoheptanoyl)-N-butyl-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119738371
N-butyl-N-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]piperidine-4-carboxamide
CID 55950279
N-butyl-N-methyl-1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxamide
CID 55950149
N-methyl-1-(3-phenylpropanoyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]piperidine-4-carboxamide
CID 55814815
N-butyl-1-[2-(2-fluorophenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 113005684
N-butyl-1-[2-(3-fluorophenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 113005685
4-[2-[(1-butanoylpiperidine-4-carbonyl)amino]ethyl]benzoic acid
CID 71874985

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid (CID 119181832) is 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid is CCCCN(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is MDMVDYMCOLXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-4-13-22(2)20(25)17-11-14-23(15-12-17)19(24)10-7-16-5-8-18(9-6-16)21(26)27/h5-6,8-9,17H,3-4,7,10-15H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).