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

C24H29N3O4 — CID 130472776

IUPACN-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCCCCOc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIInChI=1S/C24H29N3O4/c1-4-5-11-29-19-7-6-8-20(13-19)30-21-14-27(15-21)24-26-22-10-9-18(12-23(22)31-24)16(2)25-17(3)28/h6-10,12-13,16,21H,4-5,11,14-15H2,1-3H3,(H,25,28)
InChIKeyYRZHAKYSYKYBAU-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.47
Rot. Bonds9

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

N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (PubChem CID 130472776) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
PubChem CID130472776
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCCCCOc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIInChI=1S/C24H29N3O4/c1-4-5-11-29-19-7-6-8-20(13-19)30-21-14-27(15-21)24-26-22-10-9-18(12-23(22)31-24)16(2)25-17(3)28/h6-10,12-13,16,21H,4-5,11,14-15H2,1-3H3,(H,25,28)
InChIKeyYRZHAKYSYKYBAU-UHFFFAOYSA-N
XLogP4.47
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[3-[3-(cyclopropylmethoxy)phenoxy]azetidin-1-yl]-1,3-benzoxazol-5-yl]ethyl]acetamide
CID 130472744
[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate
CID 125463969
N-[1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123555174
N-[1-[2-[5-[3-(2-methoxyethoxy)phenoxy]-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472858
N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123536154
N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]-2-ethylphenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472709
[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
CID 125495214
N-[1-[2-[3-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472862
N-[1-[4-[1-(6-ethoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123494234
N-[1-[4-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123774969
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[(2S)-1-[1-[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]acetamide
CID 58484027

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The IUPAC name of N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (CID 130472776) is N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is CCCCOc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1.
What is the InChIKey of N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The InChIKey is YRZHAKYSYKYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-11-29-19-7-6-8-20(13-19)30-21-14-27(15-21)24-26-22-10-9-18(12-23(22)31-24)16(2)25-17(3)28/h6-10,12-13,16,21H,4-5,11,14-15H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide has a molecular weight of 423.51 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is sourced from PubChem (CID 130472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).