2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O3 — CID 111303318

IUPAC2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-17(2)14-23-22(24-15-21(28)25(3)4)27-11-9-26(10-12-27)16-18-13-19(29-5)7-8-20(18)30-6;/h7-8,13H,1,9-12,14-16H2,2-6H3,(H,23,24);1H
InChIKeyAVQSBWGTANFZHG-UHFFFAOYSA-N
MW545.47 g/mol
LogP2.05
Rot. Bonds8

About 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111303318) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111303318
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Name2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-17(2)14-23-22(24-15-21(28)25(3)4)27-11-9-26(10-12-27)16-18-13-19(29-5)7-8-20(18)30-6;/h7-8,13H,1,9-12,14-16H2,2-6H3,(H,23,24);1H
InChIKeyAVQSBWGTANFZHG-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479
2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110960277
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111303108
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111303318) is 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AVQSBWGTANFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-17(2)14-23-22(24-15-21(28)25(3)4)27-11-9-26(10-12-27)16-18-13-19(29-5)7-8-20(18)30-6;/h7-8,13H,1,9-12,14-16H2,2-6H3,(H,23,24);1H.
What are the key properties of 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111303318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).