N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide

C24H31FN4O — CID 10201643

IUPACN,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide
SMILESCCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C24H31FN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-
InChIKeyMCDUSQKPJLLQII-RWEWTDSWSA-N
MW410.54 g/mol
LogP4.02
Rot. Bonds6

About N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide

N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide (PubChem CID 10201643) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide
PubChem CID10201643
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC NameN,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide
SMILESCCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C24H31FN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-
InChIKeyMCDUSQKPJLLQII-RWEWTDSWSA-N
XLogP4.02
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide?
The IUPAC name of N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide (CID 10201643) is N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide is CCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1.
What is the InChIKey of N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide?
The InChIKey is MCDUSQKPJLLQII-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-.
What are the key properties of N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide?
N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide has a molecular weight of 410.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[C-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)carbonimidoyl]benzamide is sourced from PubChem (CID 10201643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).