(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C19H19N5O2 — CID 10545734

IUPAC(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(N)=N/c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C19H19N5O2/c20-13-23-19(21)24-16-7-3-5-14(11-16)17(8-1-2-9-18(25)26)15-6-4-10-22-12-15/h3-8,10-12H,1-2,9H2,(H,25,26)(H3,21,23,24)/b17-8+
InChIKeyTXKRKUVUYCOYKP-CAOOACKPSA-N
MW349.39 g/mol
LogP2.79
Rot. Bonds7

About (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10545734) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10545734
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(N)=N/c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C19H19N5O2/c20-13-23-19(21)24-16-7-3-5-14(11-16)17(8-1-2-9-18(25)26)15-6-4-10-22-12-15/h3-8,10-12H,1-2,9H2,(H,25,26)(H3,21,23,24)/b17-8+
InChIKeyTXKRKUVUYCOYKP-CAOOACKPSA-N
XLogP2.79
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10545734) is (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#CN/C(N)=N/c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is TXKRKUVUYCOYKP-CAOOACKPSA-N. The full InChI is InChI=1S/C19H19N5O2/c20-13-23-19(21)24-16-7-3-5-14(11-16)17(8-1-2-9-18(25)26)15-6-4-10-22-12-15/h3-8,10-12H,1-2,9H2,(H,25,26)(H3,21,23,24)/b17-8+.
What are the key properties of (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[amino-(cyanoamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10545734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).