(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide

C22H31FN6O2 — CID 134408020

IUPAC(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide
SMILESCOCCNC1CCC(CC#N)(N/C=C(\C/C(N)=N/c2ccc(F)cc2)C(N)=O)CC1
InChIInChI=1S/C22H31FN6O2/c1-31-13-12-27-18-6-8-22(9-7-18,10-11-24)28-15-16(21(26)30)14-20(25)29-19-4-2-17(23)3-5-19/h2-5,15,18,27-28H,6-10,12-14H2,1H3,(H2,25,29)(H2,26,30)/b16-15+
InChIKeyABNWHJUEYVRRPH-FOCLMDBBSA-N
MW430.53 g/mol
LogP1.99
Rot. Bonds11

About (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide

(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide (PubChem CID 134408020) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 g/mol. Its IUPAC name is (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide.

Molecular Properties

Compound Name(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide
PubChem CID134408020
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Name(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide
SMILESCOCCNC1CCC(CC#N)(N/C=C(\C/C(N)=N/c2ccc(F)cc2)C(N)=O)CC1
InChIInChI=1S/C22H31FN6O2/c1-31-13-12-27-18-6-8-22(9-7-18,10-11-24)28-15-16(21(26)30)14-20(25)29-19-4-2-17(23)3-5-19/h2-5,15,18,27-28H,6-10,12-14H2,1H3,(H2,25,29)(H2,26,30)/b16-15+
InChIKeyABNWHJUEYVRRPH-FOCLMDBBSA-N
XLogP1.99
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide 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 (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide?
The IUPAC name of (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide (CID 134408020) is (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide.
What is the SMILES notation for (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide?
The canonical SMILES for (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide is COCCNC1CCC(CC#N)(N/C=C(\C/C(N)=N/c2ccc(F)cc2)C(N)=O)CC1.
What is the InChIKey of (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide?
The InChIKey is ABNWHJUEYVRRPH-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H31FN6O2/c1-31-13-12-27-18-6-8-22(9-7-18,10-11-24)28-15-16(21(26)30)14-20(25)29-19-4-2-17(23)3-5-19/h2-5,15,18,27-28H,6-10,12-14H2,1H3,(H2,25,29)(H2,26,30)/b16-15+.
What are the key properties of (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide?
(2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide has a molecular weight of 430.53 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-amino-2-[[[1-(cyanomethyl)-4-(2-methoxyethylamino)cyclohexyl]amino]methylidene]-4-(4-fluorophenyl)iminobutanamide is sourced from PubChem (CID 134408020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).