3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide

C22H29FN4O — CID 111362791

IUPAC3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2ccccc2F)c1
InChIInChI=1S/C22H29FN4O/c1-3-13-25-21(28)19-10-7-8-17(15-19)16-27-22(24-4-2)26-14-12-18-9-5-6-11-20(18)23/h5-11,15H,3-4,12-14,16H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyQYUGIWIKBQRJPT-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.26
Rot. Bonds9

About 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111362791) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111362791
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2ccccc2F)c1
InChIInChI=1S/C22H29FN4O/c1-3-13-25-21(28)19-10-7-8-17(15-19)16-27-22(24-4-2)26-14-12-18-9-5-6-11-20(18)23/h5-11,15H,3-4,12-14,16H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyQYUGIWIKBQRJPT-UHFFFAOYSA-N
XLogP3.26
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
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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Related Compounds

3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111972968
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide (CID 111362791) is 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2ccccc2F)c1.
What is the InChIKey of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is QYUGIWIKBQRJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-13-25-21(28)19-10-7-8-17(15-19)16-27-22(24-4-2)26-14-12-18-9-5-6-11-20(18)23/h5-11,15H,3-4,12-14,16H2,1-2H3,(H,25,28)(H2,24,26,27).
What are the key properties of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 384.50 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111362791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).