piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

C21H33N2O4+ — CID 1389078

IUPACpiperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC[C@H](C(=O)N2CCCCC2)C1
InChIInChI=1S/C21H32N2O4/c1-25-18-13-20(27-3)19(26-2)12-17(18)15-22-9-7-8-16(14-22)21(24)23-10-5-4-6-11-23/h12-13,16H,4-11,14-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHIVCGWZQCHWOGQ-INIZCTEOSA-O
MW377.51 g/mol
LogP1.52
Rot. Bonds6

About piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 1389078) has the molecular formula C21H33N2O4+ and a molecular weight of 377.51 g/mol. Its IUPAC name is piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID1389078
Molecular FormulaC21H33N2O4+
Molecular Weight377.51 g/mol
Exact Mass377.24
IUPAC Namepiperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC[C@H](C(=O)N2CCCCC2)C1
InChIInChI=1S/C21H32N2O4/c1-25-18-13-20(27-3)19(26-2)12-17(18)15-22-9-7-8-16(14-22)21(24)23-10-5-4-6-11-23/h12-13,16H,4-11,14-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHIVCGWZQCHWOGQ-INIZCTEOSA-O
XLogP1.52
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
piperidin-1-yl-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone;hydrochloride
CID 163326491
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 1389078) is piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone is COc1cc(OC)c(OC)cc1C[NH+]1CCC[C@H](C(=O)N2CCCCC2)C1.
What is the InChIKey of piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is HIVCGWZQCHWOGQ-INIZCTEOSA-O. The full InChI is InChI=1S/C21H32N2O4/c1-25-18-13-20(27-3)19(26-2)12-17(18)15-22-9-7-8-16(14-22)21(24)23-10-5-4-6-11-23/h12-13,16H,4-11,14-15H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 377.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 1389078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).