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

C26H33FN4O3 — CID 89098324

IUPACN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O3/c1-5-29-8-10-30(11-9-29)15-19-6-7-20(12-23(19)27)31(26(28)16-32)18(4)22-13-21(17(2)3)24(33)14-25(22)34/h6-7,12-14,16-17,28,33-34H,4-5,8-11,15H2,1-3H3/b28-26+
InChIKeyPAJTYMAPRIEPTR-BYCLXTJYSA-N
MW468.57 g/mol
LogP4.15
Rot. Bonds8

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

N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide (PubChem CID 89098324) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
PubChem CID89098324
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O3/c1-5-29-8-10-30(11-9-29)15-19-6-7-20(12-23(19)27)31(26(28)16-32)18(4)22-13-21(17(2)3)24(33)14-25(22)34/h6-7,12-14,16-17,28,33-34H,4-5,8-11,15H2,1-3H3/b28-26+
InChIKeyPAJTYMAPRIEPTR-BYCLXTJYSA-N
XLogP4.15
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)methyl]-3-fluorophenyl]-2-oxoethanimidamide?
The IUPAC name of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide (CID 89098324) is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-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)methyl]-3-fluorophenyl]-2-oxoethanimidamide?
The canonical SMILES for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(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)methyl]-3-fluorophenyl]-2-oxoethanimidamide?
The InChIKey is PAJTYMAPRIEPTR-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-5-29-8-10-30(11-9-29)15-19-6-7-20(12-23(19)27)31(26(28)16-32)18(4)22-13-21(17(2)3)24(33)14-25(22)34/h6-7,12-14,16-17,28,33-34H,4-5,8-11,15H2,1-3H3/b28-26+.
What are the key properties of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide?
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide has a molecular weight of 468.57 g/mol, XLogP of 4.15, 8 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)methyl]-3-fluorophenyl]-2-oxoethanimidamide is sourced from PubChem (CID 89098324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).