[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide

C17H29N3 — CID 91105909

IUPAC[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide
SMILESCCC1CCCN(CC2CCCCCCC2)/C1=N/C#N
InChIInChI=1S/C17H29N3/c1-2-16-11-8-12-20(17(16)19-14-18)13-15-9-6-4-3-5-7-10-15/h15-16H,2-13H2,1H3/b19-17+
InChIKeyLSSNSEHHIGHDRF-HTXNQAPBSA-N
MW275.44 g/mol
LogP4.35
Rot. Bonds3

About [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide

[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide (PubChem CID 91105909) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide
PubChem CID91105909
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide
SMILESCCC1CCCN(CC2CCCCCCC2)/C1=N/C#N
InChIInChI=1S/C17H29N3/c1-2-16-11-8-12-20(17(16)19-14-18)13-15-9-6-4-3-5-7-10-15/h15-16H,2-13H2,1H3/b19-17+
InChIKeyLSSNSEHHIGHDRF-HTXNQAPBSA-N
XLogP4.35
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide?
The IUPAC name of [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide (CID 91105909) is [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide.
What is the SMILES notation for [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide?
The canonical SMILES for [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide is CCC1CCCN(CC2CCCCCCC2)/C1=N/C#N.
What is the InChIKey of [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide?
The InChIKey is LSSNSEHHIGHDRF-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H29N3/c1-2-16-11-8-12-20(17(16)19-14-18)13-15-9-6-4-3-5-7-10-15/h15-16H,2-13H2,1H3/b19-17+.
What are the key properties of [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide?
[1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide has a molecular weight of 275.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclooctylmethyl)-3-ethylpiperidin-2-ylidene]cyanamide is sourced from PubChem (CID 91105909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).