1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea

C18H28N4O2 — CID 86770965

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ccccn1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H28N4O2/c23-17(21-12-11-20-16-6-2-5-10-19-16)22-15-7-13-24-18(14-15)8-3-1-4-9-18/h2,5-6,10,15H,1,3-4,7-9,11-14H2,(H,19,20)(H2,21,22,23)
InChIKeyONELSARBOPWURE-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.67
Rot. Bonds5

About 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea

1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea (PubChem CID 86770965) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea
PubChem CID86770965
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ccccn1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H28N4O2/c23-17(21-12-11-20-16-6-2-5-10-19-16)22-15-7-13-24-18(14-15)8-3-1-4-9-18/h2,5-6,10,15H,1,3-4,7-9,11-14H2,(H,19,20)(H2,21,22,23)
InChIKeyONELSARBOPWURE-UHFFFAOYSA-N
XLogP2.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea (CID 86770965) is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea is O=C(NCCNc1ccccn1)NC1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea?
The InChIKey is ONELSARBOPWURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-17(21-12-11-20-16-6-2-5-10-19-16)22-15-7-13-24-18(14-15)8-3-1-4-9-18/h2,5-6,10,15H,1,3-4,7-9,11-14H2,(H,19,20)(H2,21,22,23).
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea?
1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea has a molecular weight of 332.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(pyridin-2-ylamino)ethyl]urea is sourced from PubChem (CID 86770965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).