methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide

C24H34IN5O3 — CID 111162340

IUPACmethyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\NCCCN(C)c2ccccc2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C24H33N5O3.HI/c1-28(2)22(30)18-27-24(25-15-8-16-29(3)21-9-6-5-7-10-21)26-17-19-11-13-20(14-12-19)23(31)32-4;/h5-7,9-14H,8,15-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyJHRKCISJQMPUDD-UHFFFAOYSA-N
MW567.47 g/mol
LogP2.74
Rot. Bonds10

About methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111162340) has the molecular formula C24H34IN5O3 and a molecular weight of 567.47 g/mol. Its IUPAC name is methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111162340
Molecular FormulaC24H34IN5O3
Molecular Weight567.47 g/mol
Exact Mass567.17
IUPAC Namemethyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\NCCCN(C)c2ccccc2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C24H33N5O3.HI/c1-28(2)22(30)18-27-24(25-15-8-16-29(3)21-9-6-5-7-10-21)26-17-19-11-13-20(14-12-19)23(31)32-4;/h5-7,9-14H,8,15-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyJHRKCISJQMPUDD-UHFFFAOYSA-N
XLogP2.74
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111266670
2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842854
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
CID 111860555
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[N'-benzyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364091
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide (CID 111162340) is methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide is COC(=O)c1ccc(C/N=C(\NCCCN(C)c2ccccc2)NCC(=O)N(C)C)cc1.I.
What is the InChIKey of methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is JHRKCISJQMPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.HI/c1-28(2)22(30)18-27-24(25-15-8-16-29(3)21-9-6-5-7-10-21)26-17-19-11-13-20(14-12-19)23(31)32-4;/h5-7,9-14H,8,15-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111162340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).