methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

C17H28IN3O2 — CID 111287108

IUPACmethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H27N3O2.HI/c1-6-18-17(19-11-14(3)16(21)22-5)20(4)12-15-10-8-7-9-13(15)2;/h7-10,14H,6,11-12H2,1-5H3,(H,18,19);1H
InChIKeySYNCKUKEULKAJU-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.82
Rot. Bonds6

About methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111287108) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111287108
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Namemethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H27N3O2.HI/c1-6-18-17(19-11-14(3)16(21)22-5)20(4)12-15-10-8-7-9-13(15)2;/h7-10,14H,6,11-12H2,1-5H3,(H,18,19);1H
InChIKeySYNCKUKEULKAJU-UHFFFAOYSA-N
XLogP2.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111299929
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522
2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111287306
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286523
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287493
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111287108) is methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccccc1C.I.
What is the InChIKey of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is SYNCKUKEULKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-6-18-17(19-11-14(3)16(21)22-5)20(4)12-15-10-8-7-9-13(15)2;/h7-10,14H,6,11-12H2,1-5H3,(H,18,19);1H.
What are the key properties of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111287108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).