4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride

C20H21Cl3N2O3 — CID 166068295

IUPAC4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCC(CCN(C)C)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl
InChIInChI=1S/C20H20Cl2N2O3.ClH/c1-12(6-7-24(2)3)26-20(25)13-4-5-17-18(10-13)27-19(23-17)14-8-15(21)11-16(22)9-14;/h4-5,8-12H,6-7H2,1-3H3;1H
InChIKeyQNXGUANPCHSTCX-UHFFFAOYSA-N
MW443.76 g/mol
LogP5.72
Rot. Bonds6

About 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride

4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (PubChem CID 166068295) has the molecular formula C20H21Cl3N2O3 and a molecular weight of 443.76 g/mol. Its IUPAC name is 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
PubChem CID166068295
Molecular FormulaC20H21Cl3N2O3
Molecular Weight443.76 g/mol
Exact Mass442.06
IUPAC Name4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCC(CCN(C)C)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl
InChIInChI=1S/C20H20Cl2N2O3.ClH/c1-12(6-7-24(2)3)26-20(25)13-4-5-17-18(10-13)27-19(23-17)14-8-15(21)11-16(22)9-14;/h4-5,8-12H,6-7H2,1-3H3;1H
InChIKeyQNXGUANPCHSTCX-UHFFFAOYSA-N
XLogP5.72
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813897
1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 171722808
1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448284
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172763105
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The IUPAC name of 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (CID 166068295) is 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The canonical SMILES for 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is CC(CCN(C)C)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.Cl.
What is the InChIKey of 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The InChIKey is QNXGUANPCHSTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3.ClH/c1-12(6-7-24(2)3)26-20(25)13-4-5-17-18(10-13)27-19(23-17)14-8-15(21)11-16(22)9-14;/h4-5,8-12H,6-7H2,1-3H3;1H.
What are the key properties of 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride has a molecular weight of 443.76 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is sourced from PubChem (CID 166068295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).