[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C21H28N2O2 — CID 91919018

IUPAC[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OC2CN(CC3CC=CCC3)C2)c1)N1CCCC1
InChIInChI=1S/C21H28N2O2/c24-21(23-11-4-5-12-23)18-9-6-10-19(13-18)25-20-15-22(16-20)14-17-7-2-1-3-8-17/h1-2,6,9-10,13,17,20H,3-5,7-8,11-12,14-16H2
InChIKeyJUSWSYGWGKXJQX-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.34
Rot. Bonds5

About [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 91919018) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID91919018
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OC2CN(CC3CC=CCC3)C2)c1)N1CCCC1
InChIInChI=1S/C21H28N2O2/c24-21(23-11-4-5-12-23)18-9-6-10-19(13-18)25-20-15-22(16-20)14-17-7-2-1-3-8-17/h1-2,6,9-10,13,17,20H,3-5,7-8,11-12,14-16H2
InChIKeyJUSWSYGWGKXJQX-UHFFFAOYSA-N
XLogP3.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
(3-cyclopentyloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540886
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17369214
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 95263296
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 873466
[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42343229
[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25307703
morpholin-4-yl-[3-[1-(thiophen-2-ylmethyl)azetidin-3-yl]oxyphenyl]methanone
CID 91919055

Frequently Asked Questions

What is the IUPAC name of [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 91919018) is [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(OC2CN(CC3CC=CCC3)C2)c1)N1CCCC1.
What is the InChIKey of [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JUSWSYGWGKXJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-21(23-11-4-5-12-23)18-9-6-10-19(13-18)25-20-15-22(16-20)14-17-7-2-1-3-8-17/h1-2,6,9-10,13,17,20H,3-5,7-8,11-12,14-16H2.
What are the key properties of [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 340.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 91919018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).