3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C24H31FN4O2 — CID 111853852

IUPAC3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C24H31FN4O2/c1-3-26-24(29-15-19-9-10-22(25)17(2)12-19)28-14-18-6-4-7-20(13-18)23(30)27-16-21-8-5-11-31-21/h4,6-7,9-10,12-13,21H,3,5,8,11,14-16H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyDXOAQTJXWGDPII-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.30
Rot. Bonds8

About 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111853852) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111853852
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C24H31FN4O2/c1-3-26-24(29-15-19-9-10-22(25)17(2)12-19)28-14-18-6-4-7-20(13-18)23(30)27-16-21-8-5-11-31-21/h4,6-7,9-10,12-13,21H,3,5,8,11,14-16H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyDXOAQTJXWGDPII-UHFFFAOYSA-N
XLogP3.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482
3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111674052
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111528996

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111853852) is 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is DXOAQTJXWGDPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-3-26-24(29-15-19-9-10-22(25)17(2)12-19)28-14-18-6-4-7-20(13-18)23(30)27-16-21-8-5-11-31-21/h4,6-7,9-10,12-13,21H,3,5,8,11,14-16H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 426.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111853852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).