3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide

C21H29IN4O3 — CID 111058671

IUPAC3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-10-23-20(26)17-7-5-6-15(11-17)13-24-21(22)25-14-16-8-9-18(27-2)19(12-16)28-3;/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,23,26)(H3,22,24,25);1H
InChIKeyWQPLISQEVMXEIJ-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.07
Rot. Bonds9

About 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111058671) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111058671
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-10-23-20(26)17-7-5-6-15(11-17)13-24-21(22)25-14-16-8-9-18(27-2)19(12-16)28-3;/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,23,26)(H3,22,24,25);1H
InChIKeyWQPLISQEVMXEIJ-UHFFFAOYSA-N
XLogP3.07
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.07
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-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111215136
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111058671) is 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1.I.
What is the InChIKey of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is WQPLISQEVMXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-4-10-23-20(26)17-7-5-6-15(11-17)13-24-21(22)25-14-16-8-9-18(27-2)19(12-16)28-3;/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,23,26)(H3,22,24,25);1H.
What are the key properties of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).