methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide

C16H26IN3O3 — CID 111169755

IUPACmethyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C16H25N3O3.HI/c1-4-17-16(19-12-10-15(20)22-3)18-11-9-13-5-7-14(21-2)8-6-13;/h5-8H,4,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyOWQAEQBKRVBSGK-UHFFFAOYSA-N
MW435.31 g/mol
LogP1.97
Rot. Bonds8

About methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide (PubChem CID 111169755) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
PubChem CID111169755
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Namemethyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C16H25N3O3.HI/c1-4-17-16(19-12-10-15(20)22-3)18-11-9-13-5-7-14(21-2)8-6-13;/h5-8H,4,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyOWQAEQBKRVBSGK-UHFFFAOYSA-N
XLogP1.97
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.97
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

methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111170017
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide
CID 111170018
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide (CID 111169755) is methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)NCCc1ccc(OC)cc1.I.
What is the InChIKey of methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is OWQAEQBKRVBSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-4-17-16(19-12-10-15(20)22-3)18-11-9-13-5-7-14(21-2)8-6-13;/h5-8H,4,9-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111169755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).