3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide

C15H25IN4O — CID 110964920

IUPAC3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24N4O.HI/c1-15(2,3)19-14(17-5)18-10-11-7-6-8-12(9-11)13(20)16-4;/h6-9H,10H2,1-5H3,(H,16,20)(H2,17,18,19);1H
InChIKeyCSXILXWMRYYLHJ-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.13
Rot. Bonds3

About 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide

3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 110964920) has the molecular formula C15H25IN4O and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID110964920
Molecular FormulaC15H25IN4O
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC Name3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24N4O.HI/c1-15(2,3)19-14(17-5)18-10-11-7-6-8-12(9-11)13(20)16-4;/h6-9H,10H2,1-5H3,(H,16,20)(H2,17,18,19);1H
InChIKeyCSXILXWMRYYLHJ-UHFFFAOYSA-N
XLogP2.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.13
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-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide (CID 110964920) is 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NC)c1)NC(C)(C)C.I.
What is the InChIKey of 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is CSXILXWMRYYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.HI/c1-15(2,3)19-14(17-5)18-10-11-7-6-8-12(9-11)13(20)16-4;/h6-9H,10H2,1-5H3,(H,16,20)(H2,17,18,19);1H.
What are the key properties of 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 110964920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).