N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride

C17H26Cl2FN3O — CID 156540523

IUPACN-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
SMILESCCNCCCN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O.2ClH/c1-2-19-8-3-9-21-10-6-13(7-11-21)17-15-5-4-14(18)12-16(15)22-20-17;;/h4-5,12-13,19H,2-3,6-11H2,1H3;2*1H
InChIKeyQLNRWNJALHGEJZ-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.99
Rot. Bonds6

About N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride

N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride (PubChem CID 156540523) has the molecular formula C17H26Cl2FN3O and a molecular weight of 378.32 g/mol. Its IUPAC name is N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
PubChem CID156540523
Molecular FormulaC17H26Cl2FN3O
Molecular Weight378.32 g/mol
Exact Mass377.14
IUPAC NameN-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
SMILESCCNCCCN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O.2ClH/c1-2-19-8-3-9-21-10-6-13(7-11-21)17-15-5-4-14(18)12-16(15)22-20-17;;/h4-5,12-13,19H,2-3,6-11H2,1H3;2*1H
InChIKeyQLNRWNJALHGEJZ-UHFFFAOYSA-N
XLogP3.99
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91033130
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
6-fluoro-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 163352050
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride?
The IUPAC name of N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride (CID 156540523) is N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride.
What is the SMILES notation for N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride?
The canonical SMILES for N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride is CCNCCCN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Cl.
What is the InChIKey of N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride?
The InChIKey is QLNRWNJALHGEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O.2ClH/c1-2-19-8-3-9-21-10-6-13(7-11-21)17-15-5-4-14(18)12-16(15)22-20-17;;/h4-5,12-13,19H,2-3,6-11H2,1H3;2*1H.
What are the key properties of N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride?
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride has a molecular weight of 378.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 156540523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).