1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

C20H35N3O2 — CID 84584564

IUPAC1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CCN(CC3CCCC3)CC2)C2CCOC21
InChIInChI=1S/C20H35N3O2/c1-20(2)17(16-9-12-25-18(16)20)22-19(24)21-15-7-10-23(11-8-15)13-14-5-3-4-6-14/h14-18H,3-13H2,1-2H3,(H2,21,22,24)
InChIKeyRLLSBSHYELXTRJ-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.75
Rot. Bonds4

About 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (PubChem CID 84584564) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.

Molecular Properties

Compound Name1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
PubChem CID84584564
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CCN(CC3CCCC3)CC2)C2CCOC21
InChIInChI=1S/C20H35N3O2/c1-20(2)17(16-9-12-25-18(16)20)22-19(24)21-15-7-10-23(11-8-15)13-14-5-3-4-6-14/h14-18H,3-13H2,1-2H3,(H2,21,22,24)
InChIKeyRLLSBSHYELXTRJ-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The IUPAC name of 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (CID 84584564) is 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.
What is the SMILES notation for 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The canonical SMILES for 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is CC1(C)C(NC(=O)NC2CCN(CC3CCCC3)CC2)C2CCOC21.
What is the InChIKey of 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The InChIKey is RLLSBSHYELXTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-20(2)17(16-9-12-25-18(16)20)22-19(24)21-15-7-10-23(11-8-15)13-14-5-3-4-6-14/h14-18H,3-13H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea has a molecular weight of 349.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is sourced from PubChem (CID 84584564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).