(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

C23H33FN6 — CID 145330517

IUPAC(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
SMILES[H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(=C/N)/C=N/[H])cc1F
InChIInChI=1S/C23H33FN6/c1-22(2)11-17(12-23(3,4)29-22)30(5)21(28)9-8-20(27)18-7-6-15(10-19(18)24)16(13-25)14-26/h6-10,13-14,17,25,27-29H,11-12,26H2,1-5H3/b9-8-,16-14+,25-13+,27-20-,28-21-
InChIKeyTUWUJIZVPMXUCU-VKWXPASNSA-N
MW412.56 g/mol
LogP3.92
Rot. Bonds6

About (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (PubChem CID 145330517) has the molecular formula C23H33FN6 and a molecular weight of 412.56 g/mol. Its IUPAC name is (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.

Molecular Properties

Compound Name(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
PubChem CID145330517
Molecular FormulaC23H33FN6
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
SMILES[H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(=C/N)/C=N/[H])cc1F
InChIInChI=1S/C23H33FN6/c1-22(2)11-17(12-23(3,4)29-22)30(5)21(28)9-8-20(27)18-7-6-15(10-19(18)24)16(13-25)14-26/h6-10,13-14,17,25,27-29H,11-12,26H2,1-5H3/b9-8-,16-14+,25-13+,27-20-,28-21-
InChIKeyTUWUJIZVPMXUCU-VKWXPASNSA-N
XLogP3.92
TPSA112.84 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The IUPAC name of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (CID 145330517) is (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.
What is the SMILES notation for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The canonical SMILES for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is [H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(=C/N)/C=N/[H])cc1F.
What is the InChIKey of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The InChIKey is TUWUJIZVPMXUCU-VKWXPASNSA-N. The full InChI is InChI=1S/C23H33FN6/c1-22(2)11-17(12-23(3,4)29-22)30(5)21(28)9-8-20(27)18-7-6-15(10-19(18)24)16(13-25)14-26/h6-10,13-14,17,25,27-29H,11-12,26H2,1-5H3/b9-8-,16-14+,25-13+,27-20-,28-21-.
What are the key properties of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide has a molecular weight of 412.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is sourced from PubChem (CID 145330517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).