(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

C22H22IN3O — CID 149452538

IUPAC(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESIc1ccccc1-c1nc(C2(CN[C@H]3CC3c3ccccc3)CCC2)no1
InChIInChI=1S/C22H22IN3O/c23-18-10-5-4-9-16(18)20-25-21(26-27-20)22(11-6-12-22)14-24-19-13-17(19)15-7-2-1-3-8-15/h1-5,7-10,17,19,24H,6,11-14H2/t17?,19-/m0/s1
InChIKeyYXXSSTMVVBDQLD-NNBQYGFHSA-N
MW471.34 g/mol
LogP4.91
Rot. Bonds6

About (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 149452538) has the molecular formula C22H22IN3O and a molecular weight of 471.34 g/mol. Its IUPAC name is (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID149452538
Molecular FormulaC22H22IN3O
Molecular Weight471.34 g/mol
Exact Mass471.08
IUPAC Name(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESIc1ccccc1-c1nc(C2(CN[C@H]3CC3c3ccccc3)CCC2)no1
InChIInChI=1S/C22H22IN3O/c23-18-10-5-4-9-16(18)20-25-21(26-27-20)22(11-6-12-22)14-24-19-13-17(19)15-7-2-1-3-8-15/h1-5,7-10,17,19,24H,6,11-14H2/t17?,19-/m0/s1
InChIKeyYXXSSTMVVBDQLD-NNBQYGFHSA-N
XLogP4.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (CID 149452538) is (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is Ic1ccccc1-c1nc(C2(CN[C@H]3CC3c3ccccc3)CCC2)no1.
What is the InChIKey of (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is YXXSSTMVVBDQLD-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H22IN3O/c23-18-10-5-4-9-16(18)20-25-21(26-27-20)22(11-6-12-22)14-24-19-13-17(19)15-7-2-1-3-8-15/h1-5,7-10,17,19,24H,6,11-14H2/t17?,19-/m0/s1.
What are the key properties of (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
(1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 471.34 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 149452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).