ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate

C15H21N3O2 — CID 110030507

IUPACethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C/N=C(\N)N(C)C2CC2)cc1
InChIInChI=1S/C15H21N3O2/c1-3-20-14(19)12-6-4-11(5-7-12)10-17-15(16)18(2)13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeySCGWPYAYGQKHGF-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate

ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate (PubChem CID 110030507) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate
PubChem CID110030507
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nameethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C/N=C(\N)N(C)C2CC2)cc1
InChIInChI=1S/C15H21N3O2/c1-3-20-14(19)12-6-4-11(5-7-12)10-17-15(16)18(2)13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeySCGWPYAYGQKHGF-UHFFFAOYSA-N
XLogP1.77
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.77
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'}

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Related Compounds

4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 110029864
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110029707
1-cyclopropyl-2-[(3-ethoxyphenyl)methyl]-1-methylguanidine
CID 110029884
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
1-cyclopropyl-2-[(6-methoxynaphthalen-2-yl)methyl]-1-methylguanidine;hydroiodide
CID 110029683
1-cyclopropyl-1-methyl-2-(pyridin-3-ylmethyl)guanidine
CID 110029384
ethyl 4-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoate
CID 78765365
ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111928069
1-cyclopropyl-1-methyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110029535
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate (CID 110030507) is ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate is CCOC(=O)c1ccc(C/N=C(\N)N(C)C2CC2)cc1.
What is the InChIKey of ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate?
The InChIKey is SCGWPYAYGQKHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-20-14(19)12-6-4-11(5-7-12)10-17-15(16)18(2)13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate?
ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate has a molecular weight of 275.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 110030507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).