1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C22H36N4O2 — CID 119663793

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(CCC(=O)N3CCC(OCCCN)CC3)CC2)c1
InChIInChI=1S/C22H36N4O2/c1-19-4-2-5-20(18-19)25-15-13-24(14-16-25)10-8-22(27)26-11-6-21(7-12-26)28-17-3-9-23/h2,4-5,18,21H,3,6-17,23H2,1H3
InChIKeyZJSKDPHILKUIIW-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.86
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 119663793) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID119663793
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(CCC(=O)N3CCC(OCCCN)CC3)CC2)c1
InChIInChI=1S/C22H36N4O2/c1-19-4-2-5-20(18-19)25-15-13-24(14-16-25)10-8-22(27)26-11-6-21(7-12-26)28-17-3-9-23/h2,4-5,18,21H,3,6-17,23H2,1H3
InChIKeyZJSKDPHILKUIIW-UHFFFAOYSA-N
XLogP1.86
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.86
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

1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119647186
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
4-(2-methoxyethoxy)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]piperidine-1-carboxamide
CID 86964366
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[2-(aminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119468706
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119417381
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119436773
1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride
CID 119664508

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 119663793) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(CCC(=O)N3CCC(OCCCN)CC3)CC2)c1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZJSKDPHILKUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-19-4-2-5-20(18-19)25-15-13-24(14-16-25)10-8-22(27)26-11-6-21(7-12-26)28-17-3-9-23/h2,4-5,18,21H,3,6-17,23H2,1H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 388.56 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).