[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

C22H38Cl2N4O2 — CID 119664634

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O2.2ClH/c1-18(2)24-13-15-25(16-14-24)20-6-4-19(5-7-20)22(27)26-11-8-21(9-12-26)28-17-3-10-23;;/h4-7,18,21H,3,8-17,23H2,1-2H3;2*1H
InChIKeyKZNGZCGGONQPJQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.03
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (PubChem CID 119664634) has the molecular formula C22H38Cl2N4O2 and a molecular weight of 461.48 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
PubChem CID119664634
Molecular FormulaC22H38Cl2N4O2
Molecular Weight461.48 g/mol
Exact Mass460.24
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O2.2ClH/c1-18(2)24-13-15-25(16-14-24)20-6-4-19(5-7-20)22(27)26-11-8-21(9-12-26)28-17-3-10-23;;/h4-7,18,21H,3,8-17,23H2,1-2H3;2*1H
InChIKeyKZNGZCGGONQPJQ-UHFFFAOYSA-N
XLogP3.03
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.03
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]-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119662498
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 120817158
[4-(3-aminopropoxy)piperidin-1-yl]-(1-benzothiophen-5-yl)methanone
CID 119662741
[4-(2-aminoethoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 82700954
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (CID 119664634) is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is CC(C)N1CCN(c2ccc(C(=O)N3CCC(OCCCN)CC3)cc2)CC1.Cl.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The InChIKey is KZNGZCGGONQPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.2ClH/c1-18(2)24-13-15-25(16-14-24)20-6-4-19(5-7-20)22(27)26-11-8-21(9-12-26)28-17-3-10-23;;/h4-7,18,21H,3,8-17,23H2,1-2H3;2*1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride has a molecular weight of 461.48 g/mol, XLogP of 3.03, 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-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119664634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).