[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride

C20H27Cl2N3O3 — CID 119663527

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1
InChIInChI=1S/C20H25N3O3.2ClH/c21-10-4-14-25-16-8-12-23(13-9-16)20(24)19-15-18(7-11-22-19)26-17-5-2-1-3-6-17;;/h1-3,5-7,11,15-16H,4,8-10,12-14,21H2;2*1H
InChIKeyWLWYWTFYRVVNGT-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.69
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride (PubChem CID 119663527) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
PubChem CID119663527
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1
InChIInChI=1S/C20H25N3O3.2ClH/c21-10-4-14-25-16-8-12-23(13-9-16)20(24)19-15-18(7-11-22-19)26-17-5-2-1-3-6-17;;/h1-3,5-7,11,15-16H,4,8-10,12-14,21H2;2*1H
InChIKeyWLWYWTFYRVVNGT-UHFFFAOYSA-N
XLogP3.69
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.69
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

[4-(3-aminopropoxy)piperidin-1-yl]-(2-phenoxyphenyl)methanone;hydrochloride
CID 119662357
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
phenyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79736999
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 119663957
2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008299
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 120655650
[4-(3-aminopropoxy)piperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119663024
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
2-(4-phenoxypiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055245
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119662666
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride (CID 119663527) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride is Cl.Cl.NCCCOC1CCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is WLWYWTFYRVVNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c21-10-4-14-25-16-8-12-23(13-9-16)20(24)19-15-18(7-11-22-19)26-17-5-2-1-3-6-17;;/h1-3,5-7,11,15-16H,4,8-10,12-14,21H2;2*1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 119663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).