2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline

C22H26FN3O2 — CID 10407614

IUPAC2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline
SMILESCNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H26FN3O2/c1-24-19-5-2-3-6-20(19)27-14-4-11-26-12-9-16(10-13-26)22-18-8-7-17(23)15-21(18)28-25-22/h2-3,5-8,15-16,24H,4,9-14H2,1H3
InChIKeyBDNXZVDZNNJIJO-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.66
Rot. Bonds7

About 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline

2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline (PubChem CID 10407614) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline.

Molecular Properties

Compound Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline
PubChem CID10407614
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline
SMILESCNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H26FN3O2/c1-24-19-5-2-3-6-20(19)27-14-4-11-26-12-9-16(10-13-26)22-18-8-7-17(23)15-21(18)28-25-22/h2-3,5-8,15-16,24H,4,9-14H2,1H3
InChIKeyBDNXZVDZNNJIJO-UHFFFAOYSA-N
XLogP4.66
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.66
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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793396
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793398
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide
CID 12793477
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-piperidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride
CID 49860181
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methylamino-phenyl)-ethanone
CID 10025444
3-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-methoxy-phenylamine
CID 10046480
2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenylamine
CID 10317012
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-phenyl)-ethanone
CID 10319381
N-(5-Acetyl-2-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-acetamide
CID 10321674

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline?
The IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline (CID 10407614) is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline.
What is the SMILES notation for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline?
The canonical SMILES for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline is CNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline?
The InChIKey is BDNXZVDZNNJIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-24-19-5-2-3-6-20(19)27-14-4-11-26-12-9-16(10-13-26)22-18-8-7-17(23)15-21(18)28-25-22/h2-3,5-8,15-16,24H,4,9-14H2,1H3.
What are the key properties of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline?
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline has a molecular weight of 383.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-N-methylaniline is sourced from PubChem (CID 10407614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).