3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide

C24H31FN4O — CID 111638286

IUPAC3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC2(c3cccc(F)c3)CC2)c1
InChIInChI=1S/C24H31FN4O/c1-3-13-27-22(30)19-8-5-7-18(14-19)16-28-23(26-4-2)29-17-24(11-12-24)20-9-6-10-21(25)15-20/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyBCCNOFPIYQHBCS-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.75
Rot. Bonds9

About 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111638286) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111638286
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC2(c3cccc(F)c3)CC2)c1
InChIInChI=1S/C24H31FN4O/c1-3-13-27-22(30)19-8-5-7-18(14-19)16-28-23(26-4-2)29-17-24(11-12-24)20-9-6-10-21(25)15-20/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyBCCNOFPIYQHBCS-UHFFFAOYSA-N
XLogP3.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.75
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

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111639722
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111638724
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
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide (CID 111638286) is 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCC2(c3cccc(F)c3)CC2)c1.
What is the InChIKey of 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is BCCNOFPIYQHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-3-13-27-22(30)19-8-5-7-18(14-19)16-28-23(26-4-2)29-17-24(11-12-24)20-9-6-10-21(25)15-20/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 410.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111638286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).