3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide

C20H19N3O3 — CID 99698062

IUPAC3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide
SMILESCc1ccc2c(c1)[C@H](NC(=O)N1CC(Oc3ccc(C#N)cc3)C1)CO2
InChIInChI=1S/C20H19N3O3/c1-13-2-7-19-17(8-13)18(12-25-19)22-20(24)23-10-16(11-23)26-15-5-3-14(9-21)4-6-15/h2-8,16,18H,10-12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyIPNQTLGUIDPLBN-GOSISDBHSA-N
MW349.39 g/mol
LogP2.77
Rot. Bonds3

About 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide

3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide (PubChem CID 99698062) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide
PubChem CID99698062
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide
SMILESCc1ccc2c(c1)[C@H](NC(=O)N1CC(Oc3ccc(C#N)cc3)C1)CO2
InChIInChI=1S/C20H19N3O3/c1-13-2-7-19-17(8-13)18(12-25-19)22-20(24)23-10-16(11-23)26-15-5-3-14(9-21)4-6-15/h2-8,16,18H,10-12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyIPNQTLGUIDPLBN-GOSISDBHSA-N
XLogP2.77
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide?
The IUPAC name of 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide (CID 99698062) is 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide is Cc1ccc2c(c1)[C@H](NC(=O)N1CC(Oc3ccc(C#N)cc3)C1)CO2.
What is the InChIKey of 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide?
The InChIKey is IPNQTLGUIDPLBN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-2-7-19-17(8-13)18(12-25-19)22-20(24)23-10-16(11-23)26-15-5-3-14(9-21)4-6-15/h2-8,16,18H,10-12H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide?
3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 99698062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).