N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide

C16H25IN4O — CID 120969908

IUPACN-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CNC2=NCCN2C)c1.I
InChIInChI=1S/C16H24N4O.HI/c1-4-12(2)19-15(21)14-7-5-6-13(10-14)11-18-16-17-8-9-20(16)3;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyKPHBWLVBQYJWPP-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.22
Rot. Bonds5

About N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide (PubChem CID 120969908) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide
PubChem CID120969908
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC NameN-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CNC2=NCCN2C)c1.I
InChIInChI=1S/C16H24N4O.HI/c1-4-12(2)19-15(21)14-7-5-6-13(10-14)11-18-16-17-8-9-20(16)3;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyKPHBWLVBQYJWPP-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
N-[(2S)-butan-2-yl]-3-[[[(2R,3S)-3-methylpentan-2-yl]amino]methyl]benzamide
CID 97321825
ethyl 4-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162871
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109488338
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
N-butan-2-yl-3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111144045
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide (CID 120969908) is N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CNC2=NCCN2C)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide?
The InChIKey is KPHBWLVBQYJWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-4-12(2)19-15(21)14-7-5-6-13(10-14)11-18-16-17-8-9-20(16)3;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 120969908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).