trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine

C22H30N4O — CID 155265781

IUPACtrans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
SMILESNCC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-13-15-6-8-17(9-7-15)20-25-21(26-27-20)22(10-11-22)14-24-19-12-18(19)16-4-2-1-3-5-16/h1-5,15,17-19,24H,6-14,23H2/t15?,17?,18-,19+/m0/s1
InChIKeyUVDFDTUDAJZHOB-SOTJZCEJSA-N
MW366.51 g/mol
LogP3.48
Rot. Bonds7

About trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 155265781) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID155265781
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Nametrans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
SMILESNCC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H30N4O/c23-13-15-6-8-17(9-7-15)20-25-21(26-27-20)22(10-11-22)14-24-19-12-18(19)16-4-2-1-3-5-16/h1-5,15,17-19,24H,6-14,23H2/t15?,17?,18-,19+/m0/s1
InChIKeyUVDFDTUDAJZHOB-SOTJZCEJSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine (CID 155265781) is trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine is NCC1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1.
What is the InChIKey of trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is UVDFDTUDAJZHOB-SOTJZCEJSA-N. The full InChI is InChI=1S/C22H30N4O/c23-13-15-6-8-17(9-7-15)20-25-21(26-27-20)22(10-11-22)14-24-19-12-18(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 trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 366.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[1-[5-[4-(aminomethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 155265781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).