3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid

C16H21N3O2 — CID 114528708

IUPAC3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCc1nccn1C
InChIInChI=1S/C16H21N3O2/c1-13-5-3-4-6-14(13)19(11-8-16(20)21)10-7-15-17-9-12-18(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyJRHFQRDIXKCCNW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.25
Rot. Bonds7

About 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid

3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid (PubChem CID 114528708) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid
PubChem CID114528708
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCc1nccn1C
InChIInChI=1S/C16H21N3O2/c1-13-5-3-4-6-14(13)19(11-8-16(20)21)10-7-15-17-9-12-18(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyJRHFQRDIXKCCNW-UHFFFAOYSA-N
XLogP2.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
CID 114557914
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
N-[2-(1-methylimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 51102465
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-(2-methylphenyl)ethane-1,2-diamine
CID 55144815

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid (CID 114528708) is 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)CCc1nccn1C.
What is the InChIKey of 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid?
The InChIKey is JRHFQRDIXKCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13-5-3-4-6-14(13)19(11-8-16(20)21)10-7-15-17-9-12-18(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid?
3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid is sourced from PubChem (CID 114528708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).