1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone

C16H23ClN2O2 — CID 79736993

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNCCCOC1CCN(C(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O2/c17-14-4-1-3-13(11-14)12-16(20)19-8-5-15(6-9-19)21-10-2-7-18/h1,3-4,11,15H,2,5-10,12,18H2
InChIKeyQUTIBUNGQHZRRS-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.24
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 79736993) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID79736993
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNCCCOC1CCN(C(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O2/c17-14-4-1-3-13(11-14)12-16(20)19-8-5-15(6-9-19)21-10-2-7-18/h1,3-4,11,15H,2,5-10,12,18H2
InChIKeyQUTIBUNGQHZRRS-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 119664009
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride
CID 119663102
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119661557
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
CID 119661818
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119662837
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone (CID 79736993) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone is NCCCOC1CCN(C(=O)Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is QUTIBUNGQHZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c17-14-4-1-3-13(11-14)12-16(20)19-8-5-15(6-9-19)21-10-2-7-18/h1,3-4,11,15H,2,5-10,12,18H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 310.82 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 79736993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).