3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide

C19H28N6O — CID 111669096

IUPAC3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCn1ccnc1
InChIInChI=1S/C19H28N6O/c1-4-21-19(23-11-13-25-12-10-20-15-25)22-9-8-16-6-5-7-17(14-16)18(26)24(2)3/h5-7,10,12,14-15H,4,8-9,11,13H2,1-3H3,(H2,21,22,23)
InChIKeySGNLOXSERXVGTQ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.38
Rot. Bonds8

About 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669096) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669096
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCn1ccnc1
InChIInChI=1S/C19H28N6O/c1-4-21-19(23-11-13-25-12-10-20-15-25)22-9-8-16-6-5-7-17(14-16)18(26)24(2)3/h5-7,10,12,14-15H,4,8-9,11,13H2,1-3H3,(H2,21,22,23)
InChIKeySGNLOXSERXVGTQ-UHFFFAOYSA-N
XLogP1.38
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N-[2-[[N'-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111669697
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
CID 139020115
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667870
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111892068
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
3-[2-[[ethylamino-[2-(N-ethyl-2-methylanilino)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670008

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide (CID 111669096) is 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCn1ccnc1.
What is the InChIKey of 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is SGNLOXSERXVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-4-21-19(23-11-13-25-12-10-20-15-25)22-9-8-16-6-5-7-17(14-16)18(26)24(2)3/h5-7,10,12,14-15H,4,8-9,11,13H2,1-3H3,(H2,21,22,23).
What are the key properties of 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 356.47 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).