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

C16H26IN3O2 — CID 111287458

IUPACmethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C16H25N3O2.HI/c1-5-17-16(18-11-10-15(20)21-4)19(3)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H
InChIKeyVYHIGEUOGUSRNY-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.57
Rot. Bonds6

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

methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide (PubChem CID 111287458) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
PubChem CID111287458
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Namemethyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C16H25N3O2.HI/c1-5-17-16(18-11-10-15(20)21-4)19(3)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H
InChIKeyVYHIGEUOGUSRNY-UHFFFAOYSA-N
XLogP2.57
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.57
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

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-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111287108
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111286921
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
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]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide (CID 111287458) is methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N(C)Cc1ccccc1C.I.
What is the InChIKey of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is VYHIGEUOGUSRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-5-17-16(18-11-10-15(20)21-4)19(3)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H.
What are the key properties of methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.57, 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]propanoate;hydroiodide is sourced from PubChem (CID 111287458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).