2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate

C22H27ClN2O4 — CID 108789465

IUPAC2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-3-25(4-2)14-16-29-22(27)17-9-11-18(12-10-17)24-21(26)13-15-28-20-8-6-5-7-19(20)23/h5-12H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyRLNPKCOIRMKDNY-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.25
Rot. Bonds11

About 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate

2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate (PubChem CID 108789465) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
PubChem CID108789465
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-3-25(4-2)14-16-29-22(27)17-9-11-18(12-10-17)24-21(26)13-15-28-20-8-6-5-7-19(20)23/h5-12H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyRLNPKCOIRMKDNY-UHFFFAOYSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510
3-(2-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 39087955
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
3-(2-chlorophenoxy)-N-[2-(diethylamino)ethyl]propanamide
CID 108789454
N-(4-bromophenyl)-3-(2-chlorophenoxy)propanamide
CID 108789381
3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 985948
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
2-(diethylamino)ethyl 4-[[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 8833412
N-(3-aminophenyl)-3-(2-chlorophenoxy)propanamide
CID 16787023
4-[[2-(2-chlorophenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 2631997
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788712

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate (CID 108789465) is 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate?
The InChIKey is RLNPKCOIRMKDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-3-25(4-2)14-16-29-22(27)17-9-11-18(12-10-17)24-21(26)13-15-28-20-8-6-5-7-19(20)23/h5-12H,3-4,13-16H2,1-2H3,(H,24,26).
What are the key properties of 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate?
2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate has a molecular weight of 418.92 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate is sourced from PubChem (CID 108789465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).