3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide

C21H28N4O — CID 111288961

IUPAC3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H28N4O/c1-5-23-21(25(4)15-17-11-9-16(2)10-12-17)24-14-18-7-6-8-19(13-18)20(26)22-3/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyAHLPODNRKAQIJU-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.95
Rot. Bonds6

About 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111288961) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111288961
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H28N4O/c1-5-23-21(25(4)15-17-11-9-16(2)10-12-17)24-14-18-7-6-8-19(13-18)20(26)22-3/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyAHLPODNRKAQIJU-UHFFFAOYSA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.95
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-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111307230
3-[[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111294394
3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111281177
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111289052
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
3-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111299166
2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide (CID 111288961) is 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is AHLPODNRKAQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-5-23-21(25(4)15-17-11-9-16(2)10-12-17)24-14-18-7-6-8-19(13-18)20(26)22-3/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 352.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111288961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).