3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid

C21H33N3O3 — CID 122001518

IUPAC3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O3/c1-23(14-11-20(25)26)21(27)22-12-5-6-13-24-15-9-19(10-16-24)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,27)(H,25,26)
InChIKeyOBEOXZZZAWQSDG-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.84
Rot. Bonds10

About 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid

3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid (PubChem CID 122001518) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
PubChem CID122001518
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O3/c1-23(14-11-20(25)26)21(27)22-12-5-6-13-24-15-9-19(10-16-24)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,27)(H,25,26)
InChIKeyOBEOXZZZAWQSDG-UHFFFAOYSA-N
XLogP2.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.84
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

2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
CID 111759331
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472633
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
CID 111807968
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 78892593
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111807955

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid (CID 122001518) is 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid?
The InChIKey is OBEOXZZZAWQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-23(14-11-20(25)26)21(27)22-12-5-6-13-24-15-9-19(10-16-24)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid?
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid has a molecular weight of 375.51 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122001518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).