(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide

C21H27N2O2+ — CID 7045428

IUPAC(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
SMILESCC(C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCCCC1
InChIInChI=1S/C21H26N2O2/c1-17(23-14-6-3-7-15-23)21(24)22-19-10-12-20(13-11-19)25-16-18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/p+1
InChIKeyPJTIENJFKHNDSU-UHFFFAOYSA-O
MW339.46 g/mol
LogP2.66
Rot. Bonds6

About (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide

(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide (PubChem CID 7045428) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
PubChem CID7045428
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
SMILESCC(C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCCCC1
InChIInChI=1S/C21H26N2O2/c1-17(23-14-6-3-7-15-23)21(24)22-19-10-12-20(13-11-19)25-16-18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/p+1
InChIKeyPJTIENJFKHNDSU-UHFFFAOYSA-O
XLogP2.66
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 2317950
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
cyclopentyl-dimethyl-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 8875841
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 11923995
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
4-[[(2R)-2-(4-phenylmethoxyphenoxy)propanoyl]amino]benzamide
CID 2557704

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide?
The IUPAC name of (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide (CID 7045428) is (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide is CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCCCC1.
What is the InChIKey of (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide?
The InChIKey is PJTIENJFKHNDSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-17(23-14-6-3-7-15-23)21(24)22-19-10-12-20(13-11-19)25-16-18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/p+1.
What are the key properties of (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide?
(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide has a molecular weight of 339.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 7045428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).