3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid

C19H27ClN2O3 — CID 53215551

IUPAC3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid
SMILESCC1CCCCN1CCC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O3/c1-14-4-2-3-10-22(14)11-9-18(23)21-13-16(12-19(24)25)15-5-7-17(20)8-6-15/h5-8,14,16H,2-4,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyHLNWFILDLZILKW-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.28
Rot. Bonds8

About 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid

3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid (PubChem CID 53215551) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid
PubChem CID53215551
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid
SMILESCC1CCCCN1CCC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O3/c1-14-4-2-3-10-22(14)11-9-18(23)21-13-16(12-19(24)25)15-5-7-17(20)8-6-15/h5-8,14,16H,2-4,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyHLNWFILDLZILKW-UHFFFAOYSA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 53215582
2-[3-(2-methylpiperidin-1-yl)propanoylamino]acetic acid
CID 52983761
3-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid
CID 53215711
1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62617497
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 32858382
3-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 15996431
N-[(4-chlorophenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2421761
N-[(2R)-1-hydroxybutan-2-yl]-3-[(2S)-2-methylpiperidin-1-yl]propanamide
CID 124878185
4-chloro-N-[(2-methylpiperidin-1-yl)methyl]benzamide
CID 21230989
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
3-(2-methylpiperidin-1-yl)propanehydrazide
CID 60676133

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid (CID 53215551) is 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid is CC1CCCCN1CCC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid?
The InChIKey is HLNWFILDLZILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-14-4-2-3-10-22(14)11-9-18(23)21-13-16(12-19(24)25)15-5-7-17(20)8-6-15/h5-8,14,16H,2-4,9-13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid?
3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid has a molecular weight of 366.89 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 53215551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).