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

C17H25ClN2O3 — CID 119664301

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C17H25ClN2O3/c1-13-15(18)4-2-5-16(13)23-12-17(21)20-9-6-14(7-10-20)22-11-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3
InChIKeyBTLYQJSAXQAYQY-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.38
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone (PubChem CID 119664301) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
PubChem CID119664301
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C17H25ClN2O3/c1-13-15(18)4-2-5-16(13)23-12-17(21)20-9-6-14(7-10-20)22-11-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3
InChIKeyBTLYQJSAXQAYQY-UHFFFAOYSA-N
XLogP2.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.38
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-chloro-2-methylphenyl)methanone
CID 107098277
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119664033
2-(3-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563520
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 119662482
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 119664519
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone (CID 119664301) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone is Cc1c(Cl)cccc1OCC(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone?
The InChIKey is BTLYQJSAXQAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-13-15(18)4-2-5-16(13)23-12-17(21)20-9-6-14(7-10-20)22-11-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone has a molecular weight of 340.85 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 119664301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).