4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide

C21H27FN4O2 — CID 111684690

IUPAC4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H27FN4O2/c1-4-24-21(25-13-15(2)28-19-8-6-5-7-18(19)22)26-14-16-9-11-17(12-10-16)20(27)23-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26)
InChIKeyXIQVESZQZORZGV-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.71
Rot. Bonds8

About 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide

4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111684690) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111684690
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H27FN4O2/c1-4-24-21(25-13-15(2)28-19-8-6-5-7-18(19)22)26-14-16-9-11-17(12-10-16)20(27)23-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26)
InChIKeyXIQVESZQZORZGV-UHFFFAOYSA-N
XLogP2.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.71
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-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
2-[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111684646
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502476
2-[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111684486
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111985911
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 111684690) is 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is XIQVESZQZORZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-4-24-21(25-13-15(2)28-19-8-6-5-7-18(19)22)26-14-16-9-11-17(12-10-16)20(27)23-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26).
What are the key properties of 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 386.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111684690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).