4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide

C23H30FN5O — CID 111164905

IUPAC4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5O/c1-4-25-23(26-17-18-5-7-19(8-6-18)22(30)27(2)3)29-15-13-28(14-16-29)21-11-9-20(24)10-12-21/h5-12H,4,13-17H2,1-3H3,(H,25,26)
InChIKeyPEGONWLHGFSHFN-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.82
Rot. Bonds5

About 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111164905) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111164905
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5O/c1-4-25-23(26-17-18-5-7-19(8-6-18)22(30)27(2)3)29-15-13-28(14-16-29)21-11-9-20(24)10-12-21/h5-12H,4,13-17H2,1-3H3,(H,25,26)
InChIKeyPEGONWLHGFSHFN-UHFFFAOYSA-N
XLogP2.82
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
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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Related Compounds

3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109376832
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111152426
N-ethyl-4-(4-fluorophenyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide
CID 111165105
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111165797
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111152425
N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165542
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111165291
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 110960632
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111164905) is 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PEGONWLHGFSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-4-25-23(26-17-18-5-7-19(8-6-18)22(30)27(2)3)29-15-13-28(14-16-29)21-11-9-20(24)10-12-21/h5-12H,4,13-17H2,1-3H3,(H,25,26).
What are the key properties of 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111164905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).