3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

C17H29IN4O — CID 111058533

IUPAC3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-12(2)20-15(22)14-9-7-8-13(10-14)11-19-16(18)21-17(3,4)5;/h7-10,12H,6,11H2,1-5H3,(H,20,22)(H3,18,19,21);1H
InChIKeyVSXYGJBDWWRSOY-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.04
Rot. Bonds5

About 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (PubChem CID 111058533) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
PubChem CID111058533
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-12(2)20-15(22)14-9-7-8-13(10-14)11-19-16(18)21-17(3,4)5;/h7-10,12H,6,11H2,1-5H3,(H,20,22)(H3,18,19,21);1H
InChIKeyVSXYGJBDWWRSOY-UHFFFAOYSA-N
XLogP3.04
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058557
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 95761523
3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111058582
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100466
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (CID 111058533) is 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is CCC(C)NC(=O)c1cccc(C/N=C(\N)NC(C)(C)C)c1.I.
What is the InChIKey of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The InChIKey is VSXYGJBDWWRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-6-12(2)20-15(22)14-9-7-8-13(10-14)11-19-16(18)21-17(3,4)5;/h7-10,12H,6,11H2,1-5H3,(H,20,22)(H3,18,19,21);1H.
What are the key properties of 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 3.04, 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-butan-2-ylbenzamide;hydroiodide is sourced from PubChem (CID 111058533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).