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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Related Compounds

N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide
CID 89098323
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
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-(4-fluorophenyl)-2-oxoethanimidamide
CID 89098402
(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-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide
CID 89098421
N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide
CID 89098422
N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098425
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
CID 89098438

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).