azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone

C21H33N2O+ — CID 7344238

IUPACazepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](CCCc2ccccc2)C1)N1CCCCCC1
InChIInChI=1S/C21H32N2O/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19/h3-5,10-11,20H,1-2,6-9,12-18H2/p+1/t20-/m0/s1
InChIKeyNZRUILYHRIXQRG-FQEVSTJZSA-O
MW329.51 g/mol
LogP2.32
Rot. Bonds5

About azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone

azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone (PubChem CID 7344238) has the molecular formula C21H33N2O+ and a molecular weight of 329.51 g/mol. Its IUPAC name is azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
PubChem CID7344238
Molecular FormulaC21H33N2O+
Molecular Weight329.51 g/mol
Exact Mass329.26
IUPAC Nameazepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](CCCc2ccccc2)C1)N1CCCCCC1
InChIInChI=1S/C21H32N2O/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19/h3-5,10-11,20H,1-2,6-9,12-18H2/p+1/t20-/m0/s1
InChIKeyNZRUILYHRIXQRG-FQEVSTJZSA-O
XLogP2.32
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-methylpiperidin-1-yl)-[1-(3-phenylpropyl)piperidin-1-ium-4-yl]methanone
CID 6945790
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 1398985
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone (CID 7344238) is azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone is O=C([C@H]1CCC[NH+](CCCc2ccccc2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone?
The InChIKey is NZRUILYHRIXQRG-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H32N2O/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19/h3-5,10-11,20H,1-2,6-9,12-18H2/p+1/t20-/m0/s1.
What are the key properties of azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone has a molecular weight of 329.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7344238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).