6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one

C23H27N3O3 — CID 129280538

IUPAC6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H27N3O3/c27-23-25-20-7-6-18(14-22(20)29-23)28-13-12-26-10-8-17(9-11-26)24-21-15-19(21)16-4-2-1-3-5-16/h1-7,14,17,19,21,24H,8-13,15H2,(H,25,27)/t19-,21+/m0/s1
InChIKeyPVOROURTRAYOPB-PZJWPPBQSA-N
MW393.49 g/mol
LogP3.11
Rot. Bonds7

About 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one

6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 129280538) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
PubChem CID129280538
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H27N3O3/c27-23-25-20-7-6-18(14-22(20)29-23)28-13-12-26-10-8-17(9-11-26)24-21-15-19(21)16-4-2-1-3-5-16/h1-7,14,17,19,21,24H,8-13,15H2,(H,25,27)/t19-,21+/m0/s1
InChIKeyPVOROURTRAYOPB-PZJWPPBQSA-N
XLogP3.11
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazinan-2-one
CID 129279660
1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129280571
1-[2-(2,4-difluorophenoxy)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279690
1-[2-(2,4-dichlorophenoxy)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279729
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279734
N-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 129279668
(2S)-1-phenoxy-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
CID 129279650
6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 143892744
(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68988915
1-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethylamino]phenyl]pyrrolidin-2-one
CID 129279672
7-[2-(4-benzylpiperidin-1-yl)ethoxy]-4-methylchromen-2-one
CID 134816331

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one (CID 129280538) is 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2o1.
What is the InChIKey of 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is PVOROURTRAYOPB-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-25-20-7-6-18(14-22(20)29-23)28-13-12-26-10-8-17(9-11-26)24-21-15-19(21)16-4-2-1-3-5-16/h1-7,14,17,19,21,24H,8-13,15H2,(H,25,27)/t19-,21+/m0/s1.
What are the key properties of 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one?
6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 393.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 129280538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).