3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide

C16H26N4O — CID 111058626

IUPAC3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1
InChIInChI=1S/C16H26N4O/c1-5-9-18-14(21)13-8-6-7-12(10-13)11-19-15(17)20-16(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,18,21)(H3,17,19,20)
InChIKeyCUZSOGQYEOISLK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.03
Rot. Bonds5

About 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide

3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111058626) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111058626
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1
InChIInChI=1S/C16H26N4O/c1-5-9-18-14(21)13-8-6-7-12(10-13)11-19-15(17)20-16(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,18,21)(H3,17,19,20)
InChIKeyCUZSOGQYEOISLK-UHFFFAOYSA-N
XLogP2.03
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.03
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

3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100466
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095074
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111058670
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide (CID 111058626) is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1.
What is the InChIKey of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is CUZSOGQYEOISLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-5-9-18-14(21)13-8-6-7-12(10-13)11-19-15(17)20-16(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,18,21)(H3,17,19,20).
What are the key properties of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 290.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111058626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).