4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C22H30N4O — CID 152849181

IUPAC4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CCC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-17-9-7-16(8-10-17)20-25-21(26-27-20)22(11-4-12-22)14-24-19-13-18(19)15-5-2-1-3-6-15/h1-3,5-6,16-19,24H,4,7-14,23H2/t16?,17?,18-,19+/m0/s1
InChIKeyTUVVUZCGMFIKNB-WZOJCFFYSA-N
MW366.51 g/mol
LogP3.62
Rot. Bonds6

About 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 152849181) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID152849181
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CCC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-17-9-7-16(8-10-17)20-25-21(26-27-20)22(11-4-12-22)14-24-19-13-18(19)15-5-2-1-3-6-15/h1-3,5-6,16-19,24H,4,7-14,23H2/t16?,17?,18-,19+/m0/s1
InChIKeyTUVVUZCGMFIKNB-WZOJCFFYSA-N
XLogP3.62
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 152849181) is 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CCC3)no2)CC1.
What is the InChIKey of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is TUVVUZCGMFIKNB-WZOJCFFYSA-N. The full InChI is InChI=1S/C22H30N4O/c23-17-9-7-16(8-10-17)20-25-21(26-27-20)22(11-4-12-22)14-24-19-13-18(19)15-5-2-1-3-6-15/h1-3,5-6,16-19,24H,4,7-14,23H2/t16?,17?,18-,19+/m0/s1.
What are the key properties of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 366.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 152849181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).