2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C19H29N2O2+ — CID 2496912

IUPAC2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCCCCCC1
InChIInChI=1S/C19H28N2O2/c1-16(22)18(14-17-10-6-5-7-11-17)20-19(23)15-21-12-8-3-2-4-9-13-21/h5-7,10-11,18H,2-4,8-9,12-15H2,1H3,(H,20,23)/p+1/t18-/m1/s1
InChIKeyZPUJECNISXLLLR-GOSISDBHSA-O
MW317.45 g/mol
LogP1.15
Rot. Bonds6

About 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 2496912) has the molecular formula C19H29N2O2+ and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID2496912
Molecular FormulaC19H29N2O2+
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCCCCCC1
InChIInChI=1S/C19H28N2O2/c1-16(22)18(14-17-10-6-5-7-11-17)20-19(23)15-21-12-8-3-2-4-9-13-21/h5-7,10-11,18H,2-4,8-9,12-15H2,1H3,(H,20,23)/p+1/t18-/m1/s1
InChIKeyZPUJECNISXLLLR-GOSISDBHSA-O
XLogP1.15
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8529954
ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
CID 8532358
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
2-[benzhydryl(methyl)amino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8730033
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 2496912) is 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is ZPUJECNISXLLLR-GOSISDBHSA-O. The full InChI is InChI=1S/C19H28N2O2/c1-16(22)18(14-17-10-6-5-7-11-17)20-19(23)15-21-12-8-3-2-4-9-13-21/h5-7,10-11,18H,2-4,8-9,12-15H2,1H3,(H,20,23)/p+1/t18-/m1/s1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 317.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2496912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).