3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide

C16H26N4O — CID 111054577

IUPAC3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H26N4O/c1-5-20(6-2)15(21)7-8-18-16(17)19-14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H3,17,18,19)
InChIKeyYAPSHYBQUFDVPU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.29
Rot. Bonds6

About 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide

3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide (PubChem CID 111054577) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
PubChem CID111054577
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H26N4O/c1-5-20(6-2)15(21)7-8-18-16(17)19-14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H3,17,18,19)
InChIKeyYAPSHYBQUFDVPU-UHFFFAOYSA-N
XLogP2.29
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.29
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

1-(3,5-dimethylphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
CID 111600608
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111099673

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide (CID 111054577) is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CC/N=C(\N)Nc1cc(C)cc(C)c1.
What is the InChIKey of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide?
The InChIKey is YAPSHYBQUFDVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-5-20(6-2)15(21)7-8-18-16(17)19-14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H3,17,18,19).
What are the key properties of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide?
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide has a molecular weight of 290.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111054577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).