2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide

C21H28FN5O — CID 111231735

IUPAC2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O/c1-4-23-21(24-13-16-8-10-18(22)11-9-16)25-14-17-6-5-7-19(12-17)26-20(28)15-27(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyKEPBEVOKGYWOTM-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.58
Rot. Bonds8

About 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide (PubChem CID 111231735) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
PubChem CID111231735
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O/c1-4-23-21(24-13-16-8-10-18(22)11-9-16)25-14-17-6-5-7-19(12-17)26-20(28)15-27(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyKEPBEVOKGYWOTM-UHFFFAOYSA-N
XLogP2.58
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.58
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

2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
2-(dimethylamino)-N-[3-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111420341
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111231561
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111878014
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111366259
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111665303

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide (CID 111231735) is 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCc1ccc(F)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is KEPBEVOKGYWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-4-23-21(24-13-16-8-10-18(22)11-9-16)25-14-17-6-5-7-19(12-17)26-20(28)15-27(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111231735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).