[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium

C17H24N3O+ — CID 9265356

IUPAC[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
SMILESN#Cc1cccc(NC(=O)C[NH2+]C2CCCCCCC2)c1
InChIInChI=1S/C17H23N3O/c18-12-14-7-6-10-16(11-14)20-17(21)13-19-15-8-4-2-1-3-5-9-15/h6-7,10-11,15,19H,1-5,8-9,13H2,(H,20,21)/p+1
InChIKeyBNTPKXOLHZLELX-UHFFFAOYSA-O
MW286.40 g/mol
LogP2.17
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium

[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265356) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
PubChem CID9265356
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
SMILESN#Cc1cccc(NC(=O)C[NH2+]C2CCCCCCC2)c1
InChIInChI=1S/C17H23N3O/c18-12-14-7-6-10-16(11-14)20-17(21)13-19-15-8-4-2-1-3-5-9-15/h6-7,10-11,15,19H,1-5,8-9,13H2,(H,20,21)/p+1
InChIKeyBNTPKXOLHZLELX-UHFFFAOYSA-O
XLogP2.17
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265471
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
N-(3-cyanophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
CID 64699381
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
CID 63119187
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
N-(3-cyanophenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110864817
N-[2-(3-cyanoanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 113001915
N-(3-cyanophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952404
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684715

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium (CID 9265356) is [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium is N#Cc1cccc(NC(=O)C[NH2+]C2CCCCCCC2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium?
The InChIKey is BNTPKXOLHZLELX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O/c18-12-14-7-6-10-16(11-14)20-17(21)13-19-15-8-4-2-1-3-5-9-15/h6-7,10-11,15,19H,1-5,8-9,13H2,(H,20,21)/p+1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium?
[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium has a molecular weight of 286.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).