methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate

C15H22BrN3O2 — CID 111293313

IUPACmethyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c1-4-17-15(18-10-9-14(20)21-3)19(2)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyNDSXFXCQZFEPHV-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate

methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate (PubChem CID 111293313) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
PubChem CID111293313
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c1-4-17-15(18-10-9-14(20)21-3)19(2)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyNDSXFXCQZFEPHV-UHFFFAOYSA-N
XLogP2.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.41
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'}

Analyze methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate
CID 111288875
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate?
The IUPAC name of methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate (CID 111293313) is methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate?
The InChIKey is NDSXFXCQZFEPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-4-17-15(18-10-9-14(20)21-3)19(2)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate?
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate has a molecular weight of 356.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate is sourced from PubChem (CID 111293313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).