3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid

C19H28N2O3 — CID 91842017

IUPAC3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(CN(C)CC(=O)N2CCCCC2CCC(=O)O)cc1
InChIInChI=1S/C19H28N2O3/c1-15-6-8-16(9-7-15)13-20(2)14-18(22)21-12-4-3-5-17(21)10-11-19(23)24/h6-9,17H,3-5,10-14H2,1-2H3,(H,23,24)
InChIKeyDKJAWCXTINYUCD-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.67
Rot. Bonds7

About 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid

3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 91842017) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
PubChem CID91842017
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(CN(C)CC(=O)N2CCCCC2CCC(=O)O)cc1
InChIInChI=1S/C19H28N2O3/c1-15-6-8-16(9-7-15)13-20(2)14-18(22)21-12-4-3-5-17(21)10-11-19(23)24/h6-9,17H,3-5,10-14H2,1-2H3,(H,23,24)
InChIKeyDKJAWCXTINYUCD-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
4-[[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003132
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124682062
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
3-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]propanoic acid
CID 124683557
3-[1-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]propanoic acid
CID 120536762
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
3-[(2S)-1-(3-thiophen-3-ylpropanoyl)piperidin-2-yl]propanoic acid
CID 124699593
1-(2-ethylpiperidin-1-yl)-3-[(4-methylphenyl)methylamino]propan-1-one
CID 109019962

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid (CID 91842017) is 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid is Cc1ccc(CN(C)CC(=O)N2CCCCC2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is DKJAWCXTINYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-6-8-16(9-7-15)13-20(2)14-18(22)21-12-4-3-5-17(21)10-11-19(23)24/h6-9,17H,3-5,10-14H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid?
3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 91842017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).