2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate

C15H20N2O4 — CID 54098147

IUPAC2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
SMILES[H]/N=C(\C)CC(=O)OCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H20N2O4/c1-11(16)10-14(18)20-8-9-21-15(19)12-4-6-13(7-5-12)17(2)3/h4-7,16H,8-10H2,1-3H3/b16-11+
InChIKeyMYPNJQCBCXNDSE-LFIBNONCSA-N
MW292.34 g/mol
LogP1.88
Rot. Bonds7

About 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate

2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate (PubChem CID 54098147) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
PubChem CID54098147
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
SMILES[H]/N=C(\C)CC(=O)OCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H20N2O4/c1-11(16)10-14(18)20-8-9-21-15(19)12-4-6-13(7-5-12)17(2)3/h4-7,16H,8-10H2,1-3H3/b16-11+
InChIKeyMYPNJQCBCXNDSE-LFIBNONCSA-N
XLogP1.88
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
CID 58027721
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
2-(2-methylprop-1-enoxy)ethyl 4-(dimethylamino)benzoate
CID 152620766
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
2-(ethylamino)ethyl 4-(dimethylamino)benzoate
CID 71098016
CID 70858409
CID 70858409
3-iminobutyl 4-methoxybenzoate
CID 175881031
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
CID 155017111
butanimidoyl 4-(dimethylamino)benzoate
CID 138651080
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099

Frequently Asked Questions

What is the IUPAC name of 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate?
The IUPAC name of 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate (CID 54098147) is 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate is [H]/N=C(\C)CC(=O)OCCOC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate?
The InChIKey is MYPNJQCBCXNDSE-LFIBNONCSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(16)10-14(18)20-8-9-21-15(19)12-4-6-13(7-5-12)17(2)3/h4-7,16H,8-10H2,1-3H3/b16-11+.
What are the key properties of 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate?
2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate has a molecular weight of 292.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 54098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).