3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide

C23H29N5O — CID 18318198

IUPAC3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H29N5O/c1-17(24)28-14-11-22(12-15-28)29-21-9-7-20(8-10-21)27-13-3-5-18-4-2-6-19(16-18)23(25)26/h2-10,16,22,24,27H,11-15H2,1H3,(H3,25,26)/b5-3+,24-17+
InChIKeyLQGGRNZLSKPEHI-NEHQJYJRSA-N
MW391.52 g/mol
LogP3.94
Rot. Bonds7

About 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide

3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 18318198) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide
PubChem CID18318198
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H29N5O/c1-17(24)28-14-11-22(12-15-28)29-21-9-7-20(8-10-21)27-13-3-5-18-4-2-6-19(16-18)23(25)26/h2-10,16,22,24,27H,11-15H2,1H3,(H3,25,26)/b5-3+,24-17+
InChIKeyLQGGRNZLSKPEHI-NEHQJYJRSA-N
XLogP3.94
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide 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 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide (CID 18318198) is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is LQGGRNZLSKPEHI-NEHQJYJRSA-N. The full InChI is InChI=1S/C23H29N5O/c1-17(24)28-14-11-22(12-15-28)29-21-9-7-20(8-10-21)27-13-3-5-18-4-2-6-19(16-18)23(25)26/h2-10,16,22,24,27H,11-15H2,1H3,(H3,25,26)/b5-3+,24-17+.
What are the key properties of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide?
3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 391.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 18318198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).