3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid

C17H17N3O2 — CID 82320394

IUPAC3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cccnc1N(CCC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17N3O2/c1-13-4-3-8-19-17(13)20(9-7-16(21)22)12-15-6-2-5-14(10-15)11-18/h2-6,8,10H,7,9,12H2,1H3,(H,21,22)
InChIKeyKXZVZRAYWGBBFR-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.74
Rot. Bonds6

About 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid

3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid (PubChem CID 82320394) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
PubChem CID82320394
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cccnc1N(CCC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17N3O2/c1-13-4-3-8-19-17(13)20(9-7-16(21)22)12-15-6-2-5-14(10-15)11-18/h2-6,8,10H,7,9,12H2,1H3,(H,21,22)
InChIKeyKXZVZRAYWGBBFR-UHFFFAOYSA-N
XLogP2.74
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyanophenyl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 62968450
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[(3-methyl-2-pyridinyl)-pentylamino]propanoic acid
CID 82318176
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805
N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
CID 80675179
N'-benzyl-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
CID 62255300
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid (CID 82320394) is 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid is Cc1cccnc1N(CCC(=O)O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is KXZVZRAYWGBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-13-4-3-8-19-17(13)20(9-7-16(21)22)12-15-6-2-5-14(10-15)11-18/h2-6,8,10H,7,9,12H2,1H3,(H,21,22).
What are the key properties of 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82320394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).