N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide

C25H31FN4O3 — CID 89098374

IUPACN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C25H31FN4O3/c1-5-28-8-10-29(11-9-28)22-7-6-18(12-21(22)26)30(25(27)15-31)17(4)20-13-19(16(2)3)23(32)14-24(20)33/h6-7,12-16,27,32-33H,4-5,8-11H2,1-3H3/b27-25+
InChIKeyNPSCWNZUGFCHJQ-IMVLJIQESA-N
MW454.55 g/mol
LogP4.16
Rot. Bonds7

About N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide

N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide (PubChem CID 89098374) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
PubChem CID89098374
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C25H31FN4O3/c1-5-28-8-10-29(11-9-28)22-7-6-18(12-21(22)26)30(25(27)15-31)17(4)20-13-19(16(2)3)23(32)14-24(20)33/h6-7,12-16,27,32-33H,4-5,8-11H2,1-3H3/b27-25+
InChIKeyNPSCWNZUGFCHJQ-IMVLJIQESA-N
XLogP4.16
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide?
The IUPAC name of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide (CID 89098374) is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide.
What is the SMILES notation for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide?
The canonical SMILES for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(CC)CC2)c(F)c1.
What is the InChIKey of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide?
The InChIKey is NPSCWNZUGFCHJQ-IMVLJIQESA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-5-28-8-10-29(11-9-28)22-7-6-18(12-21(22)26)30(25(27)15-31)17(4)20-13-19(16(2)3)23(32)14-24(20)33/h6-7,12-16,27,32-33H,4-5,8-11H2,1-3H3/b27-25+.
What are the key properties of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide?
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide has a molecular weight of 454.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide is sourced from PubChem (CID 89098374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).