sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate

C22H25N2NaO3 — CID 126645249

IUPACsodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
SMILESCCc1ccc2c(c1)OC(C)(C)CN2c1cccc(N2CC(C(=O)[O-])C2)c1.[Na+]
InChIInChI=1S/C22H26N2O3.Na/c1-4-15-8-9-19-20(10-15)27-22(2,3)14-24(19)18-7-5-6-17(11-18)23-12-16(13-23)21(25)26;/h5-11,16H,4,12-14H2,1-3H3,(H,25,26);/q;+1/p-1
InChIKeyURDYPYZZDINKGV-UHFFFAOYSA-M
MW388.44 g/mol
LogP-0.25
Rot. Bonds4

About sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate

sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate (PubChem CID 126645249) has the molecular formula C22H25N2NaO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
PubChem CID126645249
Molecular FormulaC22H25N2NaO3
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namesodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
SMILESCCc1ccc2c(c1)OC(C)(C)CN2c1cccc(N2CC(C(=O)[O-])C2)c1.[Na+]
InChIInChI=1S/C22H26N2O3.Na/c1-4-15-8-9-19-20(10-15)27-22(2,3)14-24(19)18-7-5-6-17(11-18)23-12-16(13-23)21(25)26;/h5-11,16H,4,12-14H2,1-3H3,(H,25,26);/q;+1/p-1
InChIKeyURDYPYZZDINKGV-UHFFFAOYSA-M
XLogP-0.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate?
The IUPAC name of sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate (CID 126645249) is sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate.
What is the SMILES notation for sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate?
The canonical SMILES for sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate is CCc1ccc2c(c1)OC(C)(C)CN2c1cccc(N2CC(C(=O)[O-])C2)c1.[Na+].
What is the InChIKey of sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate?
The InChIKey is URDYPYZZDINKGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2O3.Na/c1-4-15-8-9-19-20(10-15)27-22(2,3)14-24(19)18-7-5-6-17(11-18)23-12-16(13-23)21(25)26;/h5-11,16H,4,12-14H2,1-3H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate?
sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate has a molecular weight of 388.44 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).