(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide

C23H25FN6O — CID 170746019

IUPAC(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1F
InChIInChI=1S/C23H25FN6O/c1-23(2,14-26)18-6-3-15(4-7-18)11-29-13-17(10-25)22(31)30-12-16-5-8-19(21(27)28)20(24)9-16/h3-10,13H,11-12,25H2,1-2H3,(H3,27,28)(H,30,31)/b17-10+,29-13+
InChIKeyGUXBNZRHAUKTNE-FTZDRXBFSA-N
MW420.49 g/mol
LogP2.64
Rot. Bonds8

About (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide (PubChem CID 170746019) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
PubChem CID170746019
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1F
InChIInChI=1S/C23H25FN6O/c1-23(2,14-26)18-6-3-15(4-7-18)11-29-13-17(10-25)22(31)30-12-16-5-8-19(21(27)28)20(24)9-16/h3-10,13H,11-12,25H2,1-2H3,(H3,27,28)(H,30,31)/b17-10+,29-13+
InChIKeyGUXBNZRHAUKTNE-FTZDRXBFSA-N
XLogP2.64
TPSA141.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-amino-N-[(4-carbamimidoyl-3-ethynylphenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide;propane
CID 170745936
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
CID 170746053
2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
CID 123267961
N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 170745863
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
CID 142092573
N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
CID 170745894
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091693
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 45137612
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
CID 115175082

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide (CID 170746019) is (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide is [H]/N=C(\N)c1ccc(CNC(=O)C(/C=N/Cc2ccc(C(C)(C)C#N)cc2)=C/N)cc1F.
What is the InChIKey of (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide?
The InChIKey is GUXBNZRHAUKTNE-FTZDRXBFSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-23(2,14-26)18-6-3-15(4-7-18)11-29-13-17(10-25)22(31)30-12-16-5-8-19(21(27)28)20(24)9-16/h3-10,13H,11-12,25H2,1-2H3,(H3,27,28)(H,30,31)/b17-10+,29-13+.
What are the key properties of (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 170746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).