(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile

C23H35FN6O2 — CID 144556546

IUPAC(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile
SMILESCC.N#CC1CCN(CC2CCOC2)CC1.N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C11H18N2O.C10H11FN4O.C2H6/c12-7-10-1-4-13(5-2-10)8-11-3-6-14-9-11;11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16;1-2/h10-11H,1-6,8-9H2;1-5H,12H2,(H2,13,15)(H2,14,16);1-2H3/b;8-5+;
InChIKeyBCKOKZKHENPSHD-UKXMSUEASA-N
MW446.57 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile

(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile (PubChem CID 144556546) has the molecular formula C23H35FN6O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile
PubChem CID144556546
Molecular FormulaC23H35FN6O2
Molecular Weight446.57 g/mol
Exact Mass446.28
IUPAC Name(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile
SMILESCC.N#CC1CCN(CC2CCOC2)CC1.N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C11H18N2O.C10H11FN4O.C2H6/c12-7-10-1-4-13(5-2-10)8-11-3-6-14-9-11;11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16;1-2/h10-11H,1-6,8-9H2;1-5H,12H2,(H2,13,15)(H2,14,16);1-2H3/b;8-5+;
InChIKeyBCKOKZKHENPSHD-UKXMSUEASA-N
XLogP2.43
TPSA143.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile 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)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile (CID 144556546) is (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile is CC.N#CC1CCN(CC2CCOC2)CC1.N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is BCKOKZKHENPSHD-UKXMSUEASA-N. The full InChI is InChI=1S/C11H18N2O.C10H11FN4O.C2H6/c12-7-10-1-4-13(5-2-10)8-11-3-6-14-9-11;11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16;1-2/h10-11H,1-6,8-9H2;1-5H,12H2,(H2,13,15)(H2,14,16);1-2H3/b;8-5+;.
What are the key properties of (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile?
(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 446.57 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 144556546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).