(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide

C30H29ClFN5 — CID 144718279

IUPAC(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide
SMILES[H]/N=C/C(=C\N)c1ccc(/C(=C(/c2ccc(F)cc2Cl)C2CCC2)c2ccc(/C=C/C(N)=N/N)cc2)cc1
InChIInChI=1S/C30H29ClFN5/c31-27-16-25(32)13-14-26(27)30(21-2-1-3-21)29(23-11-9-20(10-12-23)24(17-33)18-34)22-7-4-19(5-8-22)6-15-28(35)37-36/h4-18,21,33H,1-3,34,36H2,(H2,35,37)/b15-6+,24-18+,30-29+,33-17+
InChIKeyUWGPFKFXWQXTBR-ZMNQBXQOSA-N
MW514.05 g/mol
LogP6.43
Rot. Bonds8

About (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide

(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide (PubChem CID 144718279) has the molecular formula C30H29ClFN5 and a molecular weight of 514.05 g/mol. Its IUPAC name is (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide
PubChem CID144718279
Molecular FormulaC30H29ClFN5
Molecular Weight514.05 g/mol
Exact Mass513.21
IUPAC Name(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide
SMILES[H]/N=C/C(=C\N)c1ccc(/C(=C(/c2ccc(F)cc2Cl)C2CCC2)c2ccc(/C=C/C(N)=N/N)cc2)cc1
InChIInChI=1S/C30H29ClFN5/c31-27-16-25(32)13-14-26(27)30(21-2-1-3-21)29(23-11-9-20(10-12-23)24(17-33)18-34)22-7-4-19(5-8-22)6-15-28(35)37-36/h4-18,21,33H,1-3,34,36H2,(H2,35,37)/b15-6+,24-18+,30-29+,33-17+
InChIKeyUWGPFKFXWQXTBR-ZMNQBXQOSA-N
XLogP6.43
TPSA114.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide 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)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide?
The IUPAC name of (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide (CID 144718279) is (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide is [H]/N=C/C(=C\N)c1ccc(/C(=C(/c2ccc(F)cc2Cl)C2CCC2)c2ccc(/C=C/C(N)=N/N)cc2)cc1.
What is the InChIKey of (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide?
The InChIKey is UWGPFKFXWQXTBR-ZMNQBXQOSA-N. The full InChI is InChI=1S/C30H29ClFN5/c31-27-16-25(32)13-14-26(27)30(21-2-1-3-21)29(23-11-9-20(10-12-23)24(17-33)18-34)22-7-4-19(5-8-22)6-15-28(35)37-36/h4-18,21,33H,1-3,34,36H2,(H2,35,37)/b15-6+,24-18+,30-29+,33-17+.
What are the key properties of (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide?
(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide has a molecular weight of 514.05 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide is sourced from PubChem (CID 144718279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).