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

C21H28N4O — CID 149184068

IUPAC4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C21H28N4O/c22-16-8-6-15(7-9-16)19-24-20(25-26-19)21(10-11-21)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13,22H2/t15?,16?,17?,18-/m0/s1
InChIKeyXBNMTNHQIHQGKS-HLYMMOCJSA-N
MW352.48 g/mol
LogP3.23
Rot. Bonds6

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

4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 149184068) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID149184068
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C21H28N4O/c22-16-8-6-15(7-9-16)19-24-20(25-26-19)21(10-11-21)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13,22H2/t15?,16?,17?,18-/m0/s1
InChIKeyXBNMTNHQIHQGKS-HLYMMOCJSA-N
XLogP3.23
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 149184068) is 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1.
What is the InChIKey of 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is XBNMTNHQIHQGKS-HLYMMOCJSA-N. The full InChI is InChI=1S/C21H28N4O/c22-16-8-6-15(7-9-16)19-24-20(25-26-19)21(10-11-21)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13,22H2/t15?,16?,17?,18-/m0/s1.
What are the key properties of 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 352.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 149184068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).