3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C22H28ClFN4O — CID 111568993

IUPAC3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H28ClFN4O/c1-5-26-21(27-13-15-7-6-8-16(11-15)20(29)25-4)28-14-22(2,3)18-10-9-17(24)12-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28)
InChIKeyOAXHQIFETPECIE-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.87
Rot. Bonds7

About 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111568993) has the molecular formula C22H28ClFN4O and a molecular weight of 418.94 g/mol. Its IUPAC name is 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111568993
Molecular FormulaC22H28ClFN4O
Molecular Weight418.94 g/mol
Exact Mass418.19
IUPAC Name3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H28ClFN4O/c1-5-26-21(27-13-15-7-6-8-16(11-15)20(29)25-4)28-14-22(2,3)18-10-9-17(24)12-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28)
InChIKeyOAXHQIFETPECIE-UHFFFAOYSA-N
XLogP3.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.87
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-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111568985
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672249
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111569079
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
3-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111313384
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111569294
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111568993) is 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is OAXHQIFETPECIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O/c1-5-26-21(27-13-15-7-6-8-16(11-15)20(29)25-4)28-14-22(2,3)18-10-9-17(24)12-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28).
What are the key properties of 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 418.94 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111568993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).