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

C17H15Cl3N2O3 — CID 156813816

IUPAC3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCl.NCCCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C17H14Cl2N2O3.ClH/c18-12-6-11(7-13(19)9-12)16-21-14-3-2-10(8-15(14)24-16)17(22)23-5-1-4-20;/h2-3,6-9H,1,4-5,20H2;1H
InChIKeyBILLAAABTZQRHA-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.73
Rot. Bonds5

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

3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (PubChem CID 156813816) has the molecular formula C17H15Cl3N2O3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
PubChem CID156813816
Molecular FormulaC17H15Cl3N2O3
Molecular Weight401.68 g/mol
Exact Mass400.01
IUPAC Name3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
SMILESCl.NCCCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C17H14Cl2N2O3.ClH/c18-12-6-11(7-13(19)9-12)16-21-14-3-2-10(8-15(14)24-16)17(22)23-5-1-4-20;/h2-3,6-9H,1,4-5,20H2;1H
InChIKeyBILLAAABTZQRHA-UHFFFAOYSA-N
XLogP4.73
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-pyridin-3-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813887
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The IUPAC name of 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride (CID 156813816) is 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride.
What is the SMILES notation for 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The canonical SMILES for 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is Cl.NCCCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
The InChIKey is BILLAAABTZQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3.ClH/c18-12-6-11(7-13(19)9-12)16-21-14-3-2-10(8-15(14)24-16)17(22)23-5-1-4-20;/h2-3,6-9H,1,4-5,20H2;1H.
What are the key properties of 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride?
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride has a molecular weight of 401.68 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride is sourced from PubChem (CID 156813816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).