[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C17H21ClN2O5 — CID 41278688

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)cc(Cl)c1OCC(C)C
InChIInChI=1S/C17H21ClN2O5/c1-11(2)9-24-16-13(18)7-12(8-14(16)23-3)17(22)25-10-15(21)20-6-4-5-19/h7-8,11H,4,6,9-10H2,1-3H3,(H,20,21)
InChIKeyJIYMTXMRCBSRFI-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.57
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 41278688) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID41278688
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)cc(Cl)c1OCC(C)C
InChIInChI=1S/C17H21ClN2O5/c1-11(2)9-24-16-13(18)7-12(8-14(16)23-3)17(22)25-10-15(21)20-6-4-5-19/h7-8,11H,4,6,9-10H2,1-3H3,(H,20,21)
InChIKeyJIYMTXMRCBSRFI-UHFFFAOYSA-N
XLogP2.57
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 41278688) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)NCCC#N)cc(Cl)c1OCC(C)C.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is JIYMTXMRCBSRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-11(2)9-24-16-13(18)7-12(8-14(16)23-3)17(22)25-10-15(21)20-6-4-5-19/h7-8,11H,4,6,9-10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 368.82 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 41278688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).