4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C24H34IN5O3 — CID 111303108

IUPAC4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H33N5O3.HI/c1-4-26-24(27-16-18-5-7-19(8-6-18)23(25)30)29-13-11-28(12-14-29)17-20-15-21(31-2)9-10-22(20)32-3;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,25,30)(H,26,27);1H
InChIKeyJRAJMXPEDRKGAN-UHFFFAOYSA-N
MW567.47 g/mol
LogP2.70
Rot. Bonds8

About 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111303108) has the molecular formula C24H34IN5O3 and a molecular weight of 567.47 g/mol. Its IUPAC name is 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111303108
Molecular FormulaC24H34IN5O3
Molecular Weight567.47 g/mol
Exact Mass567.17
IUPAC Name4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H33N5O3.HI/c1-4-26-24(27-16-18-5-7-19(8-6-18)23(25)30)29-13-11-28(12-14-29)17-20-15-21(31-2)9-10-22(20)32-3;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,25,30)(H,26,27);1H
InChIKeyJRAJMXPEDRKGAN-UHFFFAOYSA-N
XLogP2.70
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111303507
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111303176
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 111303001

Frequently Asked Questions

What is the IUPAC name of 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111303108) is 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is JRAJMXPEDRKGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.HI/c1-4-26-24(27-16-18-5-7-19(8-6-18)23(25)30)29-13-11-28(12-14-29)17-20-15-21(31-2)9-10-22(20)32-3;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,25,30)(H,26,27);1H.
What are the key properties of 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111303108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).