[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride

C22H28ClFN2O3 — CID 119663088

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cccc(COc3cccc(F)c3)c2)CC1
InChIInChI=1S/C22H27FN2O3.ClH/c23-19-6-2-7-21(15-19)28-16-17-4-1-5-18(14-17)22(26)25-11-8-20(9-12-25)27-13-3-10-24;/h1-2,4-7,14-15,20H,3,8-13,16,24H2;1H
InChIKeyVEJMKVRQDQXXRF-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.80
Rot. Bonds8

About [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride (PubChem CID 119663088) has the molecular formula C22H28ClFN2O3 and a molecular weight of 422.93 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
PubChem CID119663088
Molecular FormulaC22H28ClFN2O3
Molecular Weight422.93 g/mol
Exact Mass422.18
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cccc(COc3cccc(F)c3)c2)CC1
InChIInChI=1S/C22H27FN2O3.ClH/c23-19-6-2-7-21(15-19)28-16-17-4-1-5-18(14-17)22(26)25-11-8-20(9-12-25)27-13-3-10-24;/h1-2,4-7,14-15,20H,3,8-13,16,24H2;1H
InChIKeyVEJMKVRQDQXXRF-UHFFFAOYSA-N
XLogP3.80
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.80
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

[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 119664072
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
CID 119663996
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 119662009
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
CID 119663690
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
3-[3-[4-(3-aminopropoxy)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119664640

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride (CID 119663088) is [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2cccc(COc3cccc(F)c3)c2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride?
The InChIKey is VEJMKVRQDQXXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3.ClH/c23-19-6-2-7-21(15-19)28-16-17-4-1-5-18(14-17)22(26)25-11-8-20(9-12-25)27-13-3-10-24;/h1-2,4-7,14-15,20H,3,8-13,16,24H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119663088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).