methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C17H28IN3O4 — CID 111201737

IUPACmethyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C17H27N3O4.HI/c1-6-18-17(19-10-12(2)16(21)24-5)20-11-13-7-8-14(22-3)15(9-13)23-4;/h7-9,12H,6,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyBCSTWQIPLJLQJS-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.19
Rot. Bonds8

About methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111201737) has the molecular formula C17H28IN3O4 and a molecular weight of 465.33 g/mol. Its IUPAC name is methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111201737
Molecular FormulaC17H28IN3O4
Molecular Weight465.33 g/mol
Exact Mass465.11
IUPAC Namemethyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C17H27N3O4.HI/c1-6-18-17(19-10-12(2)16(21)24-5)20-11-13-7-8-14(22-3)15(9-13)23-4;/h7-9,12H,6,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyBCSTWQIPLJLQJS-UHFFFAOYSA-N
XLogP2.19
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.19
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-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853611
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709947
5-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908254
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111202317

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111201737) is methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is BCSTWQIPLJLQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.HI/c1-6-18-17(19-10-12(2)16(21)24-5)20-11-13-7-8-14(22-3)15(9-13)23-4;/h7-9,12H,6,10-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 465.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111201737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).