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

C17H29IN4O — CID 111058531

IUPAC3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)NCC(C)C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-5-13(4)21-16(22)15-8-6-7-14(9-15)11-20-17(18)19-10-12(2)3;/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,22)(H3,18,19,20);1H
InChIKeyLBKBERXVKXWMAL-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.89
Rot. Bonds7

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

3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (PubChem CID 111058531) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
PubChem CID111058531
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)NCC(C)C)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-5-13(4)21-16(22)15-8-6-7-14(9-15)11-20-17(18)19-10-12(2)3;/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,22)(H3,18,19,20);1H
InChIKeyLBKBERXVKXWMAL-UHFFFAOYSA-N
XLogP2.89
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.89
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-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058557
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 95761523
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111058452
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111058582
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (CID 111058531) is 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is CCC(C)NC(=O)c1cccc(C/N=C(\N)NCC(C)C)c1.I.
What is the InChIKey of 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The InChIKey is LBKBERXVKXWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-5-13(4)21-16(22)15-8-6-7-14(9-15)11-20-17(18)19-10-12(2)3;/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,22)(H3,18,19,20);1H.
What are the key properties of 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is sourced from PubChem (CID 111058531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).