N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide

C24H29FN4O — CID 143676247

IUPACN-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide
SMILESC/N=C(Cc1ccc(C)cc1)\N=C(/C)N1CCN(C(=O)c2cccc(F)c2)C(C)C1
InChIInChI=1S/C24H29FN4O/c1-17-8-10-20(11-9-17)14-23(26-4)27-19(3)28-12-13-29(18(2)16-28)24(30)21-6-5-7-22(25)15-21/h5-11,15,18H,12-14,16H2,1-4H3/b26-23-,27-19+
InChIKeyDSZWKRSCDYQTEZ-ZVWRETOLSA-N
MW408.52 g/mol
LogP3.97
Rot. Bonds3

About N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide

N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide (PubChem CID 143676247) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide.

Molecular Properties

Compound NameN-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide
PubChem CID143676247
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC NameN-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide
SMILESC/N=C(Cc1ccc(C)cc1)\N=C(/C)N1CCN(C(=O)c2cccc(F)c2)C(C)C1
InChIInChI=1S/C24H29FN4O/c1-17-8-10-20(11-9-17)14-23(26-4)27-19(3)28-12-13-29(18(2)16-28)24(30)21-6-5-7-22(25)15-21/h5-11,15,18H,12-14,16H2,1-4H3/b26-23-,27-19+
InChIKeyDSZWKRSCDYQTEZ-ZVWRETOLSA-N
XLogP3.97
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide?
The IUPAC name of N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide (CID 143676247) is N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide.
What is the SMILES notation for N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide?
The canonical SMILES for N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide is C/N=C(Cc1ccc(C)cc1)\N=C(/C)N1CCN(C(=O)c2cccc(F)c2)C(C)C1.
What is the InChIKey of N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide?
The InChIKey is DSZWKRSCDYQTEZ-ZVWRETOLSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-17-8-10-20(11-9-17)14-23(26-4)27-19(3)28-12-13-29(18(2)16-28)24(30)21-6-5-7-22(25)15-21/h5-11,15,18H,12-14,16H2,1-4H3/b26-23-,27-19+.
What are the key properties of N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide?
N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide has a molecular weight of 408.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]ethylidene]-N'-methyl-2-(4-methylphenyl)ethanimidamide is sourced from PubChem (CID 143676247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).