tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate

C16H23Cl2N3O2 — CID 111804944

IUPACtert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
SMILESCC(N/C(N)=N/CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H23Cl2N3O2/c1-10(12-6-5-11(17)9-13(12)18)21-15(19)20-8-7-14(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H3,19,20,21)
InChIKeyRMHPKUIZTWWXCN-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate

tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate (PubChem CID 111804944) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
PubChem CID111804944
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Nametert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
SMILESCC(N/C(N)=N/CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H23Cl2N3O2/c1-10(12-6-5-11(17)9-13(12)18)21-15(19)20-8-7-14(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H3,19,20,21)
InChIKeyRMHPKUIZTWWXCN-UHFFFAOYSA-N
XLogP3.69
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111044747
tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
CID 138997614
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074267
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111805006
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate?
The IUPAC name of tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate (CID 111804944) is tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate is CC(N/C(N)=N/CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate?
The InChIKey is RMHPKUIZTWWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2/c1-10(12-6-5-11(17)9-13(12)18)21-15(19)20-8-7-14(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H3,19,20,21).
What are the key properties of tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate?
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate has a molecular weight of 360.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate is sourced from PubChem (CID 111804944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).