methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate

C16H25N3O3 — CID 111274251

IUPACmethyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N(C)CCOc1ccccc1
InChIInChI=1S/C16H25N3O3/c1-4-17-16(18-11-10-15(20)21-3)19(2)12-13-22-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3,(H,17,18)
InChIKeyBJNJAPVGJIJQDW-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.53
Rot. Bonds8

About methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate

methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate (PubChem CID 111274251) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
PubChem CID111274251
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N(C)CCOc1ccccc1
InChIInChI=1S/C16H25N3O3/c1-4-17-16(18-11-10-15(20)21-3)19(2)12-13-22-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3,(H,17,18)
InChIKeyBJNJAPVGJIJQDW-UHFFFAOYSA-N
XLogP1.53
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111273464
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate?
The IUPAC name of methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate (CID 111274251) is methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC)N(C)CCOc1ccccc1.
What is the InChIKey of methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate?
The InChIKey is BJNJAPVGJIJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-17-16(18-11-10-15(20)21-3)19(2)12-13-22-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate?
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate has a molecular weight of 307.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate is sourced from PubChem (CID 111274251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).