methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C15H24IN3O3 — CID 111063804

IUPACmethyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C15H23N3O3.HI/c1-4-5-8-17-15(16)18-10-11-6-7-13(20-2)12(9-11)14(19)21-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,16,17,18);1H
InChIKeyQUWPXFIZNPHEFZ-UHFFFAOYSA-N
MW421.28 g/mol
LogP2.30
Rot. Bonds7

About methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111063804) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111063804
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Namemethyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C15H23N3O3.HI/c1-4-5-8-17-15(16)18-10-11-6-7-13(20-2)12(9-11)14(19)21-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,16,17,18);1H
InChIKeyQUWPXFIZNPHEFZ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808577
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111942810
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111942811

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111063804) is methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCCCN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1.I.
What is the InChIKey of methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is QUWPXFIZNPHEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-4-5-8-17-15(16)18-10-11-6-7-13(20-2)12(9-11)14(19)21-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111063804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).