4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile

C17H17N3O2 — CID 86792894

IUPAC4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile
SMILESCc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n1C
InChIInChI=1S/C17H17N3O2/c1-12-3-8-16(19(12)2)17(21)20-10-15(11-20)22-14-6-4-13(9-18)5-7-14/h3-8,15H,10-11H2,1-2H3
InChIKeyXRHKSDDTCKUCIE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.11
Rot. Bonds3

About 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile

4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile (PubChem CID 86792894) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile
PubChem CID86792894
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile
SMILESCc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n1C
InChIInChI=1S/C17H17N3O2/c1-12-3-8-16(19(12)2)17(21)20-10-15(11-20)22-14-6-4-13(9-18)5-7-14/h3-8,15H,10-11H2,1-2H3
InChIKeyXRHKSDDTCKUCIE-UHFFFAOYSA-N
XLogP2.11
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
4-[1-(4-bromo-5-ethyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]oxybenzonitrile
CID 166234556
1-(1,5-dimethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228223
(1,5-dimethylpyrrol-2-yl)-piperazin-1-ylmethanone
CID 28788625
4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820
4-[1-(2-cyclopent-2-en-1-ylacetyl)azetidin-3-yl]oxybenzonitrile
CID 86792878
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
(1,5-dimethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416076
3-(4-cyanophenoxy)azetidine-1-sulfonyl fluoride
CID 154880570
3-(4-cyanophenoxy)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]azetidine-1-carboxamide
CID 86792967
3-(4-cyanophenoxy)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]azetidine-1-carboxamide
CID 99696787
3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide
CID 99698062

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile (CID 86792894) is 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile is Cc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n1C.
What is the InChIKey of 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile?
The InChIKey is XRHKSDDTCKUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-3-8-16(19(12)2)17(21)20-10-15(11-20)22-14-6-4-13(9-18)5-7-14/h3-8,15H,10-11H2,1-2H3.
What are the key properties of 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile?
4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile has a molecular weight of 295.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 86792894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).