4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H35IN4O3 — CID 111873464

IUPAC4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-25-24(27-17-19-9-12-20(13-10-19)23(29)28(2)3)26-15-7-8-18-11-14-21(30-4)22(16-18)31-5;/h9-14,16H,6-8,15,17H2,1-5H3,(H2,25,26,27);1H
InChIKeyRPACMNXFNQAJMP-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.71
Rot. Bonds10

About 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873464) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873464
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC Name4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-6-25-24(27-17-19-9-12-20(13-10-19)23(29)28(2)3)26-15-7-8-18-11-14-21(30-4)22(16-18)31-5;/h9-14,16H,6-8,15,17H2,1-5H3,(H2,25,26,27);1H
InChIKeyRPACMNXFNQAJMP-UHFFFAOYSA-N
XLogP3.71
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
4-[[[[3-(4-chlorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874461
4-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111340808
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
4-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111340809
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698

Frequently Asked Questions

What is the IUPAC name of 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873464) is 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is RPACMNXFNQAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-6-25-24(27-17-19-9-12-20(13-10-19)23(29)28(2)3)26-15-7-8-18-11-14-21(30-4)22(16-18)31-5;/h9-14,16H,6-8,15,17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).