azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone

C20H31N2O+ — CID 4746131

IUPACazepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H30N2O/c1-17-9-4-5-10-18(17)15-21-12-8-11-19(16-21)20(23)22-13-6-2-3-7-14-22/h4-5,9-10,19H,2-3,6-8,11-16H2,1H3/p+1
InChIKeyXSZADWPKCACZTJ-UHFFFAOYSA-O
MW315.48 g/mol
LogP2.19
Rot. Bonds3

About azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone

azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 4746131) has the molecular formula C20H31N2O+ and a molecular weight of 315.48 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID4746131
Molecular FormulaC20H31N2O+
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Nameazepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H30N2O/c1-17-9-4-5-10-18(17)15-21-12-8-11-19(16-21)20(23)22-13-6-2-3-7-14-22/h4-5,9-10,19H,2-3,6-8,11-16H2,1H3/p+1
InChIKeyXSZADWPKCACZTJ-UHFFFAOYSA-O
XLogP2.19
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 1398985
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 6937809
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 4746131) is azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone is Cc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is XSZADWPKCACZTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O/c1-17-9-4-5-10-18(17)15-21-12-8-11-19(16-21)20(23)22-13-6-2-3-7-14-22/h4-5,9-10,19H,2-3,6-8,11-16H2,1H3/p+1.
What are the key properties of azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 315.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 4746131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).