N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide

C25H31N3O3 — CID 130472798

IUPACN-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCCCCCc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIInChI=1S/C25H31N3O3/c1-4-5-6-8-19-9-7-10-21(13-19)30-22-15-28(16-22)25-27-23-12-11-20(14-24(23)31-25)17(2)26-18(3)29/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3,(H,26,29)
InChIKeyHIDSUWDCKXDXGS-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.03
Rot. Bonds9

About N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide

N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (PubChem CID 130472798) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
PubChem CID130472798
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCCCCCc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIInChI=1S/C25H31N3O3/c1-4-5-6-8-19-9-7-10-21(13-19)30-22-15-28(16-22)25-27-23-12-11-20(14-24(23)31-25)17(2)26-18(3)29/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3,(H,26,29)
InChIKeyHIDSUWDCKXDXGS-UHFFFAOYSA-N
XLogP5.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The IUPAC name of N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (CID 130472798) is N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is CCCCCc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1.
What is the InChIKey of N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The InChIKey is HIDSUWDCKXDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-5-6-8-19-9-7-10-21(13-19)30-22-15-28(16-22)25-27-23-12-11-20(14-24(23)31-25)17(2)26-18(3)29/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is sourced from PubChem (CID 130472798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).