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

C22H30N4O — CID 148758089

IUPAC4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1CCC(Cc2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-17-8-6-15(7-9-17)12-20-25-21(26-27-20)22(10-11-22)14-24-19-13-18(19)16-4-2-1-3-5-16/h1-5,15,17-19,24H,6-14,23H2/t15?,17?,18-,19+/m0/s1
InChIKeyOFZNPDCLZGDLAQ-SOTJZCEJSA-N
MW366.51 g/mol
LogP3.31
Rot. Bonds7

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

4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (PubChem CID 148758089) 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]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
PubChem CID148758089
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1CCC(Cc2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-17-8-6-15(7-9-17)12-20-25-21(26-27-20)22(10-11-22)14-24-19-13-18(19)16-4-2-1-3-5-16/h1-5,15,17-19,24H,6-14,23H2/t15?,17?,18-,19+/m0/s1
InChIKeyOFZNPDCLZGDLAQ-SOTJZCEJSA-N
XLogP3.31
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.31
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]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (CID 148758089) is 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is NC1CCC(Cc2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1.
What is the InChIKey of 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The InChIKey is OFZNPDCLZGDLAQ-SOTJZCEJSA-N. The full InChI is InChI=1S/C22H30N4O/c23-17-8-6-15(7-9-17)12-20-25-21(26-27-20)22(10-11-22)14-24-19-13-18(19)16-4-2-1-3-5-16/h1-5,15,17-19,24H,6-14,23H2/t15?,17?,18-,19+/m0/s1.
What are the key properties of 4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
4-[[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine has a molecular weight of 366.51 g/mol, XLogP of 3.31, 7 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]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 148758089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).