3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine

C18H18ClN3O3 — CID 138992347

IUPAC3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine
SMILESClc1ccc(CC2(NCc3nc(-c4ccco4)no3)CCOC2)cc1
InChIInChI=1S/C18H18ClN3O3/c19-14-5-3-13(4-6-14)10-18(7-9-23-12-18)20-11-16-21-17(22-25-16)15-2-1-8-24-15/h1-6,8,20H,7,9-12H2
InChIKeyZCMSANFCXUFODO-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.47
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine

3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine (PubChem CID 138992347) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine
PubChem CID138992347
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine
SMILESClc1ccc(CC2(NCc3nc(-c4ccco4)no3)CCOC2)cc1
InChIInChI=1S/C18H18ClN3O3/c19-14-5-3-13(4-6-14)10-18(7-9-23-12-18)20-11-16-21-17(22-25-16)15-2-1-8-24-15/h1-6,8,20H,7,9-12H2
InChIKeyZCMSANFCXUFODO-UHFFFAOYSA-N
XLogP3.47
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine (CID 138992347) is 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine is Clc1ccc(CC2(NCc3nc(-c4ccco4)no3)CCOC2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine?
The InChIKey is ZCMSANFCXUFODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-14-5-3-13(4-6-14)10-18(7-9-23-12-18)20-11-16-21-17(22-25-16)15-2-1-8-24-15/h1-6,8,20H,7,9-12H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine?
3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine has a molecular weight of 359.81 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine is sourced from PubChem (CID 138992347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).