N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide

C25H33FN4O3 — CID 89098441

IUPACN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=CC(F)=C(CN2CCN(C)CC2)CC1
InChIInChI=1S/C25H33FN4O3/c1-16(2)20-12-21(24(33)13-23(20)32)17(3)30(25(27)15-31)19-6-5-18(22(26)11-19)14-29-9-7-28(4)8-10-29/h11-13,15-16,27,32-33H,3,5-10,14H2,1-2,4H3/b27-25+
InChIKeyACYWYYBNAYITLO-IMVLJIQESA-N
MW456.56 g/mol
LogP3.82
Rot. Bonds7

About N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide

N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide (PubChem CID 89098441) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
PubChem CID89098441
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC NameN-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=CC(F)=C(CN2CCN(C)CC2)CC1
InChIInChI=1S/C25H33FN4O3/c1-16(2)20-12-21(24(33)13-23(20)32)17(3)30(25(27)15-31)19-6-5-18(22(26)11-19)14-29-9-7-28(4)8-10-29/h11-13,15-16,27,32-33H,3,5-10,14H2,1-2,4H3/b27-25+
InChIKeyACYWYYBNAYITLO-IMVLJIQESA-N
XLogP3.82
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.82
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-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide?
The IUPAC name of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide (CID 89098441) is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide.
What is the SMILES notation for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide?
The canonical SMILES for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=CC(F)=C(CN2CCN(C)CC2)CC1.
What is the InChIKey of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide?
The InChIKey is ACYWYYBNAYITLO-IMVLJIQESA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-16(2)20-12-21(24(33)13-23(20)32)17(3)30(25(27)15-31)19-6-5-18(22(26)11-19)14-29-9-7-28(4)8-10-29/h11-13,15-16,27,32-33H,3,5-10,14H2,1-2,4H3/b27-25+.
What are the key properties of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide?
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide has a molecular weight of 456.56 g/mol, XLogP of 3.82, 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-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide is sourced from PubChem (CID 89098441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).