methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate

C20H32N4O3 — CID 111010273

IUPACmethyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C20H32N4O3/c1-6-21-20(23(4)15-18(25)24(7-2)8-3)22-14-13-16-9-11-17(12-10-16)19(26)27-5/h9-12H,6-8,13-15H2,1-5H3,(H,21,22)
InChIKeyZJXLQHHEINFNNZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.78
Rot. Bonds9

About methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate

methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate (PubChem CID 111010273) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
PubChem CID111010273
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Namemethyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C20H32N4O3/c1-6-21-20(23(4)15-18(25)24(7-2)8-3)22-14-13-16-9-11-17(12-10-16)19(26)27-5/h9-12H,6-8,13-15H2,1-5H3,(H,21,22)
InChIKeyZJXLQHHEINFNNZ-UHFFFAOYSA-N
XLogP1.78
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.78
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

N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111009757
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009810
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 109391363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate (CID 111010273) is methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate is CCN/C(=N\CCc1ccc(C(=O)OC)cc1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate?
The InChIKey is ZJXLQHHEINFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-6-21-20(23(4)15-18(25)24(7-2)8-3)22-14-13-16-9-11-17(12-10-16)19(26)27-5/h9-12H,6-8,13-15H2,1-5H3,(H,21,22).
What are the key properties of methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate?
methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate has a molecular weight of 376.50 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate is sourced from PubChem (CID 111010273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).