3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

C21H29IN4O3 — CID 111058557

IUPAC3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-5-14(2)24-20(26)16-8-6-7-15(11-16)13-23-21(22)25-17-9-10-18(27-3)19(12-17)28-4;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyVLONWXFBEAXZCV-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.78
Rot. Bonds8

About 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (PubChem CID 111058557) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
PubChem CID111058557
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-5-14(2)24-20(26)16-8-6-7-15(11-16)13-23-21(22)25-17-9-10-18(27-3)19(12-17)28-4;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyVLONWXFBEAXZCV-UHFFFAOYSA-N
XLogP3.78
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111058582
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
N-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 95761523
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111879658
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (CID 111058557) is 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is CCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)c1.I.
What is the InChIKey of 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The InChIKey is VLONWXFBEAXZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-5-14(2)24-20(26)16-8-6-7-15(11-16)13-23-21(22)25-17-9-10-18(27-3)19(12-17)28-4;/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H.
What are the key properties of 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is sourced from PubChem (CID 111058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).