[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate

C22H26ClNO6 — CID 50929498

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C22H26ClNO6/c1-4-27-18-11-16(12-19(28-5-2)21(18)29-6-3)22(26)30-14-20(25)24-13-15-8-7-9-17(23)10-15/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)
InChIKeyHDZKXZPEEWAZBY-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.01
Rot. Bonds11

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 50929498) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID50929498
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C22H26ClNO6/c1-4-27-18-11-16(12-19(28-5-2)21(18)29-6-3)22(26)30-14-20(25)24-13-15-8-7-9-17(23)10-15/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)
InChIKeyHDZKXZPEEWAZBY-UHFFFAOYSA-N
XLogP4.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851537
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213414
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
N-[(3-chlorophenyl)methyl]-2-(2,6-dimethoxyphenoxy)acetamide
CID 51142104
2-(3-chlorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 2632938
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 7700481

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 50929498) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc(OCC)c1OCC.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is HDZKXZPEEWAZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-4-27-18-11-16(12-19(28-5-2)21(18)29-6-3)22(26)30-14-20(25)24-13-15-8-7-9-17(23)10-15/h7-12H,4-6,13-14H2,1-3H3,(H,24,25).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 435.90 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 50929498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).