(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C17H20FN5O — CID 137176829

IUPAC(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24)/b14-10+/t11?,15-/m0/s1
InChIKeyUZVWAMKNLDTKMH-UDGSKDMCSA-N
MW329.38 g/mol
LogP1.86
Rot. Bonds5

About (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137176829) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137176829
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24)/b14-10+/t11?,15-/m0/s1
InChIKeyUZVWAMKNLDTKMH-UDGSKDMCSA-N
XLogP1.86
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137176829) is (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CC1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is UZVWAMKNLDTKMH-UDGSKDMCSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24)/b14-10+/t11?,15-/m0/s1.
What are the key properties of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 329.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).