4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C18H22FIN4O — CID 111264972

IUPAC4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ccccc1F.I
InChIInChI=1S/C18H21FN4O.HI/c1-2-21-18(23-12-15-5-3-4-6-16(15)19)22-11-13-7-9-14(10-8-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyUVLVYKZUHLYEIG-UHFFFAOYSA-N
MW456.30 g/mol
LogP2.80
Rot. Bonds6

About 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111264972) has the molecular formula C18H22FIN4O and a molecular weight of 456.30 g/mol. Its IUPAC name is 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111264972
Molecular FormulaC18H22FIN4O
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC Name4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ccccc1F.I
InChIInChI=1S/C18H21FN4O.HI/c1-2-21-18(23-12-15-5-3-4-6-16(15)19)22-11-13-7-9-14(10-8-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyUVLVYKZUHLYEIG-UHFFFAOYSA-N
XLogP2.80
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
N,N-diethyl-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264794
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
4-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111635752
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111264972) is 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ccccc1F.I.
What is the InChIKey of 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is UVLVYKZUHLYEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.HI/c1-2-21-18(23-12-15-5-3-4-6-16(15)19)22-11-13-7-9-14(10-8-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 456.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111264972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).