2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid

C17H15N3O2 — CID 174534131

IUPAC2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid
SMILESC=C(Nc1cccc(NCc2ccccc2)c1C#N)C(=O)O
InChIInChI=1S/C17H15N3O2/c1-12(17(21)22)20-16-9-5-8-15(14(16)10-18)19-11-13-6-3-2-4-7-13/h2-9,19-20H,1,11H2,(H,21,22)
InChIKeyGMYAAMMNDUSULJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.18
Rot. Bonds6

About 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid

2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid (PubChem CID 174534131) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid
PubChem CID174534131
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid
SMILESC=C(Nc1cccc(NCc2ccccc2)c1C#N)C(=O)O
InChIInChI=1S/C17H15N3O2/c1-12(17(21)22)20-16-9-5-8-15(14(16)10-18)19-11-13-6-3-2-4-7-13/h2-9,19-20H,1,11H2,(H,21,22)
InChIKeyGMYAAMMNDUSULJ-UHFFFAOYSA-N
XLogP3.18
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
CID 13150306
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
N-benzyl-3-(2-cyano-3-fluoroanilino)propanamide
CID 133279513
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
1-[2-(benzylamino)phenyl]-3-phenylpropan-2-one
CID 157431999
3-[(2-cyanoanilino)methyl]benzamide
CID 28580909
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
N-[2-(benzylamino)phenyl]-2,2,2-trifluoroacetamide
CID 162403367
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
2-anilino-N-(2-cyano-3-fluorophenyl)acetamide
CID 60862601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid?
The IUPAC name of 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid (CID 174534131) is 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid is C=C(Nc1cccc(NCc2ccccc2)c1C#N)C(=O)O.
What is the InChIKey of 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid?
The InChIKey is GMYAAMMNDUSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12(17(21)22)20-16-9-5-8-15(14(16)10-18)19-11-13-6-3-2-4-7-13/h2-9,19-20H,1,11H2,(H,21,22).
What are the key properties of 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid?
2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid has a molecular weight of 293.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)-2-cyanoanilino]prop-2-enoic acid is sourced from PubChem (CID 174534131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).