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

C21H24FN3O2 — CID 10317012

IUPAC2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline
SMILESNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H24FN3O2/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23/h1-2,4-7,14-15H,3,8-13,23H2
InChIKeyADTNCVXMQJPBHL-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.20
Rot. Bonds6

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

2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline (PubChem CID 10317012) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline
PubChem CID10317012
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline
SMILESNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H24FN3O2/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23/h1-2,4-7,14-15H,3,8-13,23H2
InChIKeyADTNCVXMQJPBHL-UHFFFAOYSA-N
XLogP4.20
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793375
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793377
(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide
CID 12793381
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793390
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793392
(Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride
CID 12793394
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline?
The IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline (CID 10317012) is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline.
What is the SMILES notation for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline?
The canonical SMILES for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline is Nc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline?
The InChIKey is ADTNCVXMQJPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23/h1-2,4-7,14-15H,3,8-13,23H2.
What are the key properties of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline?
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline has a molecular weight of 369.44 g/mol, XLogP of 4.20, 6 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]aniline is sourced from PubChem (CID 10317012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).