methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide

C15H24IN3O3 — CID 111040660

IUPACmethyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O3.HI/c1-11(10-20-2)18-15(16)17-9-8-12-4-6-13(7-5-12)14(19)21-3;/h4-7,11H,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyWOBKZXHJXAMOMF-UHFFFAOYSA-N
MW421.28 g/mol
LogP1.57
Rot. Bonds7

About methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide (PubChem CID 111040660) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
PubChem CID111040660
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Namemethyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O3.HI/c1-11(10-20-2)18-15(16)17-9-8-12-4-6-13(7-5-12)14(19)21-3;/h4-7,11H,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyWOBKZXHJXAMOMF-UHFFFAOYSA-N
XLogP1.57
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817584
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181
2-[2-(benzenesulfonyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111065155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide (CID 111040660) is methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide is COCC(C)N/C(N)=N/CCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide?
The InChIKey is WOBKZXHJXAMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-11(10-20-2)18-15(16)17-9-8-12-4-6-13(7-5-12)14(19)21-3;/h4-7,11H,8-10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111040660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).