1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea

C15H27N3O2 — CID 128888390

IUPAC1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
SMILESN[C@@H]1CCCC[C@H]1NC(=O)NCCC1CC2CCC1O2
InChIInChI=1S/C15H27N3O2/c16-12-3-1-2-4-13(12)18-15(19)17-8-7-10-9-11-5-6-14(10)20-11/h10-14H,1-9,16H2,(H2,17,18,19)/t10?,11?,12-,13-,14?/m1/s1
InChIKeyLBPATQRZBNTORE-AJJGBRRESA-N
MW281.40 g/mol
LogP1.51
Rot. Bonds4

About 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea

1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea (PubChem CID 128888390) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
PubChem CID128888390
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
SMILESN[C@@H]1CCCC[C@H]1NC(=O)NCCC1CC2CCC1O2
InChIInChI=1S/C15H27N3O2/c16-12-3-1-2-4-13(12)18-15(19)17-8-7-10-9-11-5-6-14(10)20-11/h10-14H,1-9,16H2,(H2,17,18,19)/t10?,11?,12-,13-,14?/m1/s1
InChIKeyLBPATQRZBNTORE-AJJGBRRESA-N
XLogP1.51
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The IUPAC name of 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea (CID 128888390) is 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea is N[C@@H]1CCCC[C@H]1NC(=O)NCCC1CC2CCC1O2.
What is the InChIKey of 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The InChIKey is LBPATQRZBNTORE-AJJGBRRESA-N. The full InChI is InChI=1S/C15H27N3O2/c16-12-3-1-2-4-13(12)18-15(19)17-8-7-10-9-11-5-6-14(10)20-11/h10-14H,1-9,16H2,(H2,17,18,19)/t10?,11?,12-,13-,14?/m1/s1.
What are the key properties of 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea has a molecular weight of 281.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea is sourced from PubChem (CID 128888390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).