2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide

C27H36FN5O3 — CID 89098339

IUPAC2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C27H36FN5O3/c1-6-30-27(36)26(29)33(18(4)22-14-21(17(2)3)24(34)15-25(22)35)20-8-7-19(23(28)13-20)16-32-11-9-31(5)10-12-32/h7-8,13-15,17,29,34-35H,4,6,9-12,16H2,1-3,5H3,(H,30,36)/b29-26+
InChIKeyFHEXNOXGSNKDCU-PBBVDAKRSA-N
MW497.62 g/mol
LogP3.70
Rot. Bonds7

About 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide

2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide (PubChem CID 89098339) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide.

Molecular Properties

Compound Name2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
PubChem CID89098339
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Name2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C27H36FN5O3/c1-6-30-27(36)26(29)33(18(4)22-14-21(17(2)3)24(34)15-25(22)35)20-8-7-19(23(28)13-20)16-32-11-9-31(5)10-12-32/h7-8,13-15,17,29,34-35H,4,6,9-12,16H2,1-3,5H3,(H,30,36)/b29-26+
InChIKeyFHEXNOXGSNKDCU-PBBVDAKRSA-N
XLogP3.70
TPSA103.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide?
The IUPAC name of 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) is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide.
What is the SMILES notation for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide?
The canonical SMILES for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C)CC2)c(F)c1.
What is the InChIKey of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide?
The InChIKey is FHEXNOXGSNKDCU-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-6-30-27(36)26(29)33(18(4)22-14-21(17(2)3)24(34)15-25(22)35)20-8-7-19(23(28)13-20)16-32-11-9-31(5)10-12-32/h7-8,13-15,17,29,34-35H,4,6,9-12,16H2,1-3,5H3,(H,30,36)/b29-26+.
What are the key properties of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide?
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide has a molecular weight of 497.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 89098339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).