cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

C21H35N3O+2 — CID 8559059

IUPACcyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
SMILESO=C(C[NH2+]C1CCCCCCC1)Nc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H33N3O/c25-21(16-22-19-8-4-2-1-3-5-9-19)23-20-12-10-18(11-13-20)17-24-14-6-7-15-24/h10-13,19,22H,1-9,14-17H2,(H,23,25)/p+2
InChIKeyMPJUYYUNNUUVNT-UHFFFAOYSA-P
MW345.53 g/mol
LogP1.48
Rot. Bonds6

About cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (PubChem CID 8559059) has the molecular formula C21H35N3O+2 and a molecular weight of 345.53 g/mol. Its IUPAC name is cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Namecyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
PubChem CID8559059
Molecular FormulaC21H35N3O+2
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Namecyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
SMILESO=C(C[NH2+]C1CCCCCCC1)Nc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H33N3O/c25-21(16-22-19-8-4-2-1-3-5-9-19)23-20-12-10-18(11-13-20)17-24-14-6-7-15-24/h10-13,19,22H,1-9,14-17H2,(H,23,25)/p+2
InChIKeyMPJUYYUNNUUVNT-UHFFFAOYSA-P
XLogP1.48
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265471
cyclopentyl-[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]azanium
CID 7406351
cycloheptyl-[2-[4-(cyclopropylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 7216647
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 9133102
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8756529
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
[2-[4-[[(2R)-butan-2-yl]sulfamoyl]anilino]-2-oxoethyl]-cycloheptylazanium
CID 7406873
2-(4-nitrophenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 7447475
cyclooctyl-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9265308
[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265356
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8649923

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The IUPAC name of cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (CID 8559059) is cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.
What is the SMILES notation for cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The canonical SMILES for cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is O=C(C[NH2+]C1CCCCCCC1)Nc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The InChIKey is MPJUYYUNNUUVNT-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H33N3O/c25-21(16-22-19-8-4-2-1-3-5-9-19)23-20-12-10-18(11-13-20)17-24-14-6-7-15-24/h10-13,19,22H,1-9,14-17H2,(H,23,25)/p+2.
What are the key properties of cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium has a molecular weight of 345.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is sourced from PubChem (CID 8559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).