N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C22H29IN4O — CID 110984885

IUPACN-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCc2ccccc21.I
InChIInChI=1S/C22H28N4O.HI/c1-22(2,3)25-20(27)18-10-7-8-16(14-18)15-24-21(23-4)26-13-12-17-9-5-6-11-19(17)26;/h5-11,14H,12-13,15H2,1-4H3,(H,23,24)(H,25,27);1H
InChIKeyYJEOJYVVQPZGBR-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.97
Rot. Bonds3

About N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 110984885) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID110984885
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC NameN-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCc2ccccc21.I
InChIInChI=1S/C22H28N4O.HI/c1-22(2,3)25-20(27)18-10-7-8-16(14-18)15-24-21(23-4)26-13-12-17-9-5-6-11-19(17)26;/h5-11,14H,12-13,15H2,1-4H3,(H,23,24)(H,25,27);1H
InChIKeyYJEOJYVVQPZGBR-UHFFFAOYSA-N
XLogP3.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
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'}

Analyze N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110984827
N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148762
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
4-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide
CID 110983330
N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109453905
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 110985230
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109481562
N'-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydroindole-1-carboximidamide
CID 110983456
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110984418
N-(furan-3-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116402

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 110984885) is N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCc2ccccc21.I.
What is the InChIKey of N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is YJEOJYVVQPZGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-22(2,3)25-20(27)18-10-7-8-16(14-18)15-24-21(23-4)26-13-12-17-9-5-6-11-19(17)26;/h5-11,14H,12-13,15H2,1-4H3,(H,23,24)(H,25,27);1H.
What are the key properties of N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110984885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).