N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide

C27H35FN4O3 — CID 89098425

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F
InChIInChI=1S/C27H35FN4O3/c1-6-30-9-11-31(12-10-30)16-20-7-8-24(23(28)13-20)32(27(29)17-33)19(4)22-14-21(18(2)3)26(35-5)15-25(22)34/h7-8,13-15,17-18,29,34H,4,6,9-12,16H2,1-3,5H3/b29-27+
InChIKeyCWXMOFMDRPCMBM-ORIPQNMZSA-N
MW482.60 g/mol
LogP4.45
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide (PubChem CID 89098425) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
PubChem CID89098425
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F
InChIInChI=1S/C27H35FN4O3/c1-6-30-9-11-31(12-10-30)16-20-7-8-24(23(28)13-20)32(27(29)17-33)19(4)22-14-21(18(2)3)26(35-5)15-25(22)34/h7-8,13-15,17-18,29,34H,4,6,9-12,16H2,1-3,5H3/b29-27+
InChIKeyCWXMOFMDRPCMBM-ORIPQNMZSA-N
XLogP4.45
TPSA80.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
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-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide (CID 89098425) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(CC)CC2)cc1F.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
The InChIKey is CWXMOFMDRPCMBM-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-6-30-9-11-31(12-10-30)16-20-7-8-24(23(28)13-20)32(27(29)17-33)19(4)22-14-21(18(2)3)26(35-5)15-25(22)34/h7-8,13-15,17-18,29,34H,4,6,9-12,16H2,1-3,5H3/b29-27+.
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide has a molecular weight of 482.60 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide is sourced from PubChem (CID 89098425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).