(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide

C18H29N2O2+ — CID 9460347

IUPAC(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCCCCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-3-22-17-11-9-16(10-12-17)19-18(21)15(2)20-13-7-5-4-6-8-14-20/h9-12,15H,3-8,13-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1
InChIKeyRRUSNMRFCVBAFJ-HNNXBMFYSA-O
MW305.44 g/mol
LogP2.26
Rot. Bonds5

About (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide

(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide (PubChem CID 9460347) has the molecular formula C18H29N2O2+ and a molecular weight of 305.44 g/mol. Its IUPAC name is (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
PubChem CID9460347
Molecular FormulaC18H29N2O2+
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCCCCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-3-22-17-11-9-16(10-12-17)19-18(21)15(2)20-13-7-5-4-6-8-14-20/h9-12,15H,3-8,13-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1
InChIKeyRRUSNMRFCVBAFJ-HNNXBMFYSA-O
XLogP2.26
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 7045428
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide (CID 9460347) is (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCCCCC2)cc1.
What is the InChIKey of (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide?
The InChIKey is RRUSNMRFCVBAFJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H28N2O2/c1-3-22-17-11-9-16(10-12-17)19-18(21)15(2)20-13-7-5-4-6-8-14-20/h9-12,15H,3-8,13-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide?
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide has a molecular weight of 305.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 9460347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).