3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide

C23H29FN4O — CID 111670502

IUPAC3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccccc1F
InChIInChI=1S/C23H29FN4O/c1-4-25-23(27-21-15-19(21)18-10-5-6-11-20(18)24)26-13-12-16-8-7-9-17(14-16)22(29)28(2)3/h5-11,14,19,21H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyNIBXUESSNLPJCI-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.18
Rot. Bonds7

About 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670502) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670502
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccccc1F
InChIInChI=1S/C23H29FN4O/c1-4-25-23(27-21-15-19(21)18-10-5-6-11-20(18)24)26-13-12-16-8-7-9-17(14-16)22(29)28(2)3/h5-11,14,19,21H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyNIBXUESSNLPJCI-UHFFFAOYSA-N
XLogP3.18
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668685
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide (CID 111670502) is 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccccc1F.
What is the InChIKey of 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is NIBXUESSNLPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-4-25-23(27-21-15-19(21)18-10-5-6-11-20(18)24)26-13-12-16-8-7-9-17(14-16)22(29)28(2)3/h5-11,14,19,21H,4,12-13,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 396.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).