[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

C20H19ClN2O5 — CID 42984687

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O5/c1-26-18-11-14(20(25)28-13-19(24)23-10-4-9-22)7-8-17(18)27-12-15-5-2-3-6-16(15)21/h2-3,5-8,11H,4,10,12-13H2,1H3,(H,23,24)
InChIKeyIGMCZDYJCIDCEO-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.11
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 42984687) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID42984687
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O5/c1-26-18-11-14(20(25)28-13-19(24)23-10-4-9-22)7-8-17(18)27-12-15-5-2-3-6-16(15)21/h2-3,5-8,11H,4,10,12-13H2,1H3,(H,23,24)
InChIKeyIGMCZDYJCIDCEO-UHFFFAOYSA-N
XLogP3.11
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.11
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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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600417
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 24530110
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42964823
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2119534
phenacyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2454304
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600506
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134
4-[(2-chlorophenyl)methoxy]-N'-[2-(4-cyanophenoxy)acetyl]-3-methoxybenzohydrazide
CID 24635798
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (CID 42984687) is [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCCC#N)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is IGMCZDYJCIDCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-26-18-11-14(20(25)28-13-19(24)23-10-4-9-22)7-8-17(18)27-12-15-5-2-3-6-16(15)21/h2-3,5-8,11H,4,10,12-13H2,1H3,(H,23,24).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 402.83 g/mol, XLogP of 3.11, 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] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 42984687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).