(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride

C17H26ClNO2 — CID 110184835

IUPAC(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride
SMILESCOc1ccc(C[NH2+]CCC(=O)C2CCCCC2)cc1.[Cl-]
InChIInChI=1S/C17H25NO2.ClH/c1-20-16-9-7-14(8-10-16)13-18-12-11-17(19)15-5-3-2-4-6-15;/h7-10,15,18H,2-6,11-13H2,1H3;1H
InChIKeyCJEUBWWCURLZNP-UHFFFAOYSA-N
MW311.85 g/mol
LogP-0.70
Rot. Bonds7

About (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride

(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride (PubChem CID 110184835) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride.

Molecular Properties

Compound Name(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride
PubChem CID110184835
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride
SMILESCOc1ccc(C[NH2+]CCC(=O)C2CCCCC2)cc1.[Cl-]
InChIInChI=1S/C17H25NO2.ClH/c1-20-16-9-7-14(8-10-16)13-18-12-11-17(19)15-5-3-2-4-6-15;/h7-10,15,18H,2-6,11-13H2,1H3;1H
InChIKeyCJEUBWWCURLZNP-UHFFFAOYSA-N
XLogP-0.70
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
(3-cyclohexyl-3-oxopropyl)-(pyridin-3-ylmethyl)azanium chloride
CID 110185150
1-cyclohexyl-2-(4-methoxyphenyl)sulfinylethanone
CID 113449619
1-cyclopentyl-2-(4-methoxyphenyl)sulfanylethanone
CID 58762545
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
CID 143474270
cyclopentyl-[(4-methoxyphenyl)methyl]azanium
CID 4742547
N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
CID 150757406
N-[2-(4-methoxyphenyl)ethyl]-N-methylcyclohexanecarboxamide
CID 110287930
N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
CID 144928500
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride?
The IUPAC name of (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride (CID 110184835) is (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride.
What is the SMILES notation for (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride?
The canonical SMILES for (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride is COc1ccc(C[NH2+]CCC(=O)C2CCCCC2)cc1.[Cl-].
What is the InChIKey of (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride?
The InChIKey is CJEUBWWCURLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-20-16-9-7-14(8-10-16)13-18-12-11-17(19)15-5-3-2-4-6-15;/h7-10,15,18H,2-6,11-13H2,1H3;1H.
What are the key properties of (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride?
(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride has a molecular weight of 311.85 g/mol, XLogP of -0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride is sourced from PubChem (CID 110184835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).