3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide

C21H29IN4O — CID 111100466

IUPAC3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
SMILESCC(C)(C)NC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-21(2,3)25-19(26)18-11-7-10-17(14-18)15-24-20(22)23-13-12-16-8-5-4-6-9-16;/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)(H3,22,23,24);1H
InChIKeySOFLVLMCSUCJDZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.48
Rot. Bonds6

About 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide

3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide (PubChem CID 111100466) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
PubChem CID111100466
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
SMILESCC(C)(C)NC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-21(2,3)25-19(26)18-11-7-10-17(14-18)15-24-20(22)23-13-12-16-8-5-4-6-9-16;/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)(H3,22,23,24);1H
InChIKeySOFLVLMCSUCJDZ-UHFFFAOYSA-N
XLogP3.48
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.48
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'}

Analyze 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;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

3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100464
3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
CID 111721703
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide (CID 111100466) is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide is CC(C)(C)NC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I.
What is the InChIKey of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The InChIKey is SOFLVLMCSUCJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-21(2,3)25-19(26)18-11-7-10-17(14-18)15-24-20(22)23-13-12-16-8-5-4-6-9-16;/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)(H3,22,23,24);1H.
What are the key properties of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide is sourced from PubChem (CID 111100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).