3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine

C21H29N2O+ — CID 7002364

IUPAC3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
SMILESCCCCOc1cccc(C[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/p+1/t21-/m0/s1
InChIKeyBRUBSSKMCMFYCC-NRFANRHFSA-O
MW325.48 g/mol
LogP3.57
Rot. Bonds7

About 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine

3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 7002364) has the molecular formula C21H29N2O+ and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
PubChem CID7002364
Molecular FormulaC21H29N2O+
Molecular Weight325.48 g/mol
Exact Mass325.23
IUPAC Name3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
SMILESCCCCOc1cccc(C[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/p+1/t21-/m0/s1
InChIKeyBRUBSSKMCMFYCC-NRFANRHFSA-O
XLogP3.57
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.57
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

3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016665
1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39369735
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016550
(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium
CID 2056861
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
CID 7444215
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
N-[3-[3-[(cyclopentylamino)methyl]phenoxy]propyl]pyridine-3-carboxamide
CID 56612978

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine (CID 7002364) is 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine is CCCCOc1cccc(C[NH+]2CCCC[C@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is BRUBSSKMCMFYCC-NRFANRHFSA-O. The full InChI is InChI=1S/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/p+1/t21-/m0/s1.
What are the key properties of 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine?
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 325.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 7002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).