N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide

C27H37FN4O3 — CID 89098340

IUPACN-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN(C)CCN(CC)CC)c(F)c1
InChIInChI=1S/C27H37FN4O3/c1-7-31(8-2)12-11-30(6)16-20-9-10-21(13-24(20)28)32(27(29)17-33)19(5)23-14-22(18(3)4)25(34)15-26(23)35/h9-10,13-15,17-18,29,34-35H,5,7-8,11-12,16H2,1-4,6H3/b29-27+
InChIKeyXOGHMCQZCPLART-ORIPQNMZSA-N
MW484.62 g/mol
LogP4.79
Rot. Bonds12

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

N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide (PubChem CID 89098340) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
PubChem CID89098340
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC NameN-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN(C)CCN(CC)CC)c(F)c1
InChIInChI=1S/C27H37FN4O3/c1-7-31(8-2)12-11-30(6)16-20-9-10-21(13-24(20)28)32(27(29)17-33)19(5)23-14-22(18(3)4)25(34)15-26(23)35/h9-10,13-15,17-18,29,34-35H,5,7-8,11-12,16H2,1-4,6H3/b29-27+
InChIKeyXOGHMCQZCPLART-ORIPQNMZSA-N
XLogP4.79
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.79
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-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The IUPAC name of N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide (CID 89098340) is N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide.
What is the SMILES notation for N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The canonical SMILES for N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN(C)CCN(CC)CC)c(F)c1.
What is the InChIKey of N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The InChIKey is XOGHMCQZCPLART-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-7-31(8-2)12-11-30(6)16-20-9-10-21(13-24(20)28)32(27(29)17-33)19(5)23-14-22(18(3)4)25(34)15-26(23)35/h9-10,13-15,17-18,29,34-35H,5,7-8,11-12,16H2,1-4,6H3/b29-27+.
What are the key properties of N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide has a molecular weight of 484.62 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide is sourced from PubChem (CID 89098340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).