N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine

C28H46N4O2 — CID 91121268

IUPACN-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine
SMILESC1=C(NOc2ccnc(ONC3=CCCCCCCCCCC3)n2)CCCCCCCCCC1
InChIInChI=1S/C28H46N4O2/c1-3-7-11-15-19-25(20-16-12-8-4-1)31-33-27-23-24-29-28(30-27)34-32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21,23-24,31-32H,1-18,20,22H2
InChIKeyXPUYFZMMNBJDCF-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.84
Rot. Bonds6

About N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine

N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine (PubChem CID 91121268) has the molecular formula C28H46N4O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine.

Molecular Properties

Compound NameN-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine
PubChem CID91121268
Molecular FormulaC28H46N4O2
Molecular Weight470.70 g/mol
Exact Mass470.36
IUPAC NameN-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine
SMILESC1=C(NOc2ccnc(ONC3=CCCCCCCCCCC3)n2)CCCCCCCCCC1
InChIInChI=1S/C28H46N4O2/c1-3-7-11-15-19-25(20-16-12-8-4-1)31-33-27-23-24-29-28(30-27)34-32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21,23-24,31-32H,1-18,20,22H2
InChIKeyXPUYFZMMNBJDCF-UHFFFAOYSA-N
XLogP7.84
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
CID 90930542
N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine
CID 91221238
N-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]cyclotridecen-1-amine
CID 91521077
1,2-di(cyclohexen-1-yl)hydrazine
CID 162410635
N-(2-aminoethoxy)cyclohexen-1-amine
CID 90726751
(cycloocten-1-ylamino) benzenesulfonate
CID 91274866
(cyclododecen-1-ylamino) benzenesulfonate
CID 91037986
N-trimethylsilyloxycyclopenten-1-amine
CID 91482678
1-(cyclohepten-1-yl)-2-methylhydrazine
CID 19049041
(cyclohexen-1-ylamino) benzenesulfonate
CID 91196759
N-but-2-ynoxycyclohexen-1-amine
CID 91804644
(1E)-N-ethenylcycloocten-1-amine
CID 67050808

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine?
The IUPAC name of N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine (CID 91121268) is N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine.
What is the SMILES notation for N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine?
The canonical SMILES for N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine is C1=C(NOc2ccnc(ONC3=CCCCCCCCCCC3)n2)CCCCCCCCCC1.
What is the InChIKey of N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine?
The InChIKey is XPUYFZMMNBJDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O2/c1-3-7-11-15-19-25(20-16-12-8-4-1)31-33-27-23-24-29-28(30-27)34-32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21,23-24,31-32H,1-18,20,22H2.
What are the key properties of N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine?
N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine has a molecular weight of 470.70 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine is sourced from PubChem (CID 91121268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).