2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride

C20H21Cl3N2O3 — CID 156813802

IUPAC2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl
InChIInChI=1S/C20H20Cl2N2O3.ClH/c1-3-24(4-2)7-8-26-20(25)13-5-6-17-18(11-13)27-19(23-17)14-9-15(21)12-16(22)10-14;/h5-6,9-12H,3-4,7-8H2,1-2H3;1H
InChIKeyPFGBDYNMGYCIKY-UHFFFAOYSA-N
MW443.76 g/mol
LogP5.72
Rot. Bonds7

About 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride

2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (PubChem CID 156813802) has the molecular formula C20H21Cl3N2O3 and a molecular weight of 443.76 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
PubChem CID156813802
Molecular FormulaC20H21Cl3N2O3
Molecular Weight443.76 g/mol
Exact Mass442.06
IUPAC Name2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl
InChIInChI=1S/C20H20Cl2N2O3.ClH/c1-3-24(4-2)7-8-26-20(25)13-5-6-17-18(11-13)27-19(23-17)14-9-15(21)12-16(22)10-14;/h5-6,9-12H,3-4,7-8H2,1-2H3;1H
InChIKeyPFGBDYNMGYCIKY-UHFFFAOYSA-N
XLogP5.72
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 166068295
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
3-pyridin-3-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813887

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (CID 156813802) is 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is CCN(CC)CCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The InChIKey is PFGBDYNMGYCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3.ClH/c1-3-24(4-2)7-8-26-20(25)13-5-6-17-18(11-13)27-19(23-17)14-9-15(21)12-16(22)10-14;/h5-6,9-12H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride has a molecular weight of 443.76 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is sourced from PubChem (CID 156813802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).