[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol

C22H26N2O3 — CID 125495214

IUPAC[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
SMILESCCCCCc1cccc(OC2CN(c3nc4ccc(CO)cc4o3)C2)c1
InChIInChI=1S/C22H26N2O3/c1-2-3-4-6-16-7-5-8-18(11-16)26-19-13-24(14-19)22-23-20-10-9-17(15-25)12-21(20)27-22/h5,7-12,19,25H,2-4,6,13-15H2,1H3
InChIKeyKNBWVFLVWIORFU-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.32
Rot. Bonds8

About [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol

[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol (PubChem CID 125495214) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol.

Molecular Properties

Compound Name[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
PubChem CID125495214
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
SMILESCCCCCc1cccc(OC2CN(c3nc4ccc(CO)cc4o3)C2)c1
InChIInChI=1S/C22H26N2O3/c1-2-3-4-6-16-7-5-8-18(11-16)26-19-13-24(14-19)22-23-20-10-9-17(15-25)12-21(20)27-22/h5,7-12,19,25H,2-4,6,13-15H2,1H3
InChIKeyKNBWVFLVWIORFU-UHFFFAOYSA-N
XLogP4.32
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.32
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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Related Compounds

(3-cyclopropyloxyphenyl)methanol
CID 57336629
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
1-methoxy-3-nonadecylbenzene
CID 154507578
6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 169298595
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate
CID 68573073
3-(3-cyclobutyloxyphenyl)propan-1-ol
CID 117294966
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
3-[3-(oxolan-3-yloxy)phenyl]propan-1-ol
CID 117318293
2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde
CID 89259233
N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 169298705
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol?
The IUPAC name of [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol (CID 125495214) is [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol.
What is the SMILES notation for [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol?
The canonical SMILES for [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol is CCCCCc1cccc(OC2CN(c3nc4ccc(CO)cc4o3)C2)c1.
What is the InChIKey of [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol?
The InChIKey is KNBWVFLVWIORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-4-6-16-7-5-8-18(11-16)26-19-13-24(14-19)22-23-20-10-9-17(15-25)12-21(20)27-22/h5,7-12,19,25H,2-4,6,13-15H2,1H3.
What are the key properties of [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol?
[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol has a molecular weight of 366.46 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol is sourced from PubChem (CID 125495214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).