2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide

C28H39FN6O3 — CID 136628280

IUPAC2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F
InChIInChI=1S/C28H39FN6O3/c1-6-33-9-11-34(12-10-33)16-19-7-8-23(22(29)13-19)35(27(31)28(38)32-18(4)5)26(30)21-14-20(17(2)3)24(36)15-25(21)37/h7-8,13-15,17-18,30-31,36-37H,6,9-12,16H2,1-5H3,(H,32,38)/b30-26+,31-27+
InChIKeyYRCGOISBOMNDBT-DFHJQSNHSA-N
MW526.66 g/mol
LogP3.83
Rot. Bonds7

About 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide

2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide (PubChem CID 136628280) has the molecular formula C28H39FN6O3 and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide
PubChem CID136628280
Molecular FormulaC28H39FN6O3
Molecular Weight526.66 g/mol
Exact Mass526.31
IUPAC Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F
InChIInChI=1S/C28H39FN6O3/c1-6-33-9-11-34(12-10-33)16-19-7-8-23(22(29)13-19)35(27(31)28(38)32-18(4)5)26(30)21-14-20(17(2)3)24(36)15-25(21)37/h7-8,13-15,17-18,30-31,36-37H,6,9-12,16H2,1-5H3,(H,32,38)/b30-26+,31-27+
InChIKeyYRCGOISBOMNDBT-DFHJQSNHSA-N
XLogP3.83
TPSA126.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide
CID 89098323
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
CID 89098324
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098326
N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide
CID 89098327
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339
N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098340
2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098356
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
CID 89098374
(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
CID 89098408
N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098425
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 89098440

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide?
The IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide (CID 136628280) is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide is [H]/N=C(\C(=O)NC(C)C)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F.
What is the InChIKey of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide?
The InChIKey is YRCGOISBOMNDBT-DFHJQSNHSA-N. The full InChI is InChI=1S/C28H39FN6O3/c1-6-33-9-11-34(12-10-33)16-19-7-8-23(22(29)13-19)35(27(31)28(38)32-18(4)5)26(30)21-14-20(17(2)3)24(36)15-25(21)37/h7-8,13-15,17-18,30-31,36-37H,6,9-12,16H2,1-5H3,(H,32,38)/b30-26+,31-27+.
What are the key properties of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide?
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide has a molecular weight of 526.66 g/mol, XLogP of 3.83, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-2-imino-N-propan-2-ylacetamide is sourced from PubChem (CID 136628280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).