1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C19H18Cl3N3O2 — CID 120859103

IUPAC1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C(Oc3cc(Cl)ccc3Cl)c3ccccc3)n2)CCC1
InChIInChI=1S/C19H17Cl2N3O2.ClH/c20-13-7-8-14(21)15(11-13)25-16(12-5-2-1-3-6-12)17-23-18(24-26-17)19(22)9-4-10-19;/h1-3,5-8,11,16H,4,9-10,22H2;1H
InChIKeyNDDDXRJLLCSTQZ-UHFFFAOYSA-N
MW426.73 g/mol
LogP5.30
Rot. Bonds5

About 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859103) has the molecular formula C19H18Cl3N3O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859103
Molecular FormulaC19H18Cl3N3O2
Molecular Weight426.73 g/mol
Exact Mass425.05
IUPAC Name1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C(Oc3cc(Cl)ccc3Cl)c3ccccc3)n2)CCC1
InChIInChI=1S/C19H17Cl2N3O2.ClH/c20-13-7-8-14(21)15(11-13)25-16(12-5-2-1-3-6-12)17-23-18(24-26-17)19(22)9-4-10-19;/h1-3,5-8,11,16H,4,9-10,22H2;1H
InChIKeyNDDDXRJLLCSTQZ-UHFFFAOYSA-N
XLogP5.30
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863817
1-[5-[(2-chloro-4-fluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864599
1-[5-[(3,4-difluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851660
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858803
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]propanamide
CID 120863026
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859241
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[dimethylamino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855328
N-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]propanamide;hydrochloride
CID 120855395

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859103) is 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(C(Oc3cc(Cl)ccc3Cl)c3ccccc3)n2)CCC1.
What is the InChIKey of 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is NDDDXRJLLCSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2.ClH/c20-13-7-8-14(21)15(11-13)25-16(12-5-2-1-3-6-12)17-23-18(24-26-17)19(22)9-4-10-19;/h1-3,5-8,11,16H,4,9-10,22H2;1H.
What are the key properties of 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 426.73 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).