1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea

C20H29N3O2 — CID 84587217

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCN1CCc1ccccc1)NC1CC2CCC1O2
InChIInChI=1S/C20H29N3O2/c24-20(22-18-13-17-8-9-19(18)25-17)21-14-16-7-4-11-23(16)12-10-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H2,21,22,24)
InChIKeyWHAXOUFFMSTDQF-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.31
Rot. Bonds6

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 84587217) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea
PubChem CID84587217
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCN1CCc1ccccc1)NC1CC2CCC1O2
InChIInChI=1S/C20H29N3O2/c24-20(22-18-13-17-8-9-19(18)25-17)21-14-16-7-4-11-23(16)12-10-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H2,21,22,24)
InChIKeyWHAXOUFFMSTDQF-UHFFFAOYSA-N
XLogP2.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea with MolForge

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Related Compounds

1-[2-[Benzyl(methyl)amino]propyl]-3-(oxolan-2-ylmethyl)urea
CID 72137066
1-[2-(2,4-Difluorophenyl)cyclopropyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587197
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84598160
1-[(4-fluorophenyl)methyl]-3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]imidazolidine-2,4-dione
CID 86820062
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 119051730
1-[[1-(4-Fluorophenyl)cyclopropyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75379966
1-[2-(2,6-Difluorophenyl)cyclopropyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380000
1-[1-(3-Fluorophenyl)propan-2-yl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380001
1-[[1-(2-Fluorophenyl)cyclopropyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380003
1-[[1-(3-Fluorophenyl)cyclopropyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380011
1-[2-(3,4-Difluorophenyl)propyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380026
1-[Cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75380027

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea (CID 84587217) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea is O=C(NCC1CCCN1CCc1ccccc1)NC1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is WHAXOUFFMSTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(22-18-13-17-8-9-19(18)25-17)21-14-16-7-4-11-23(16)12-10-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H2,21,22,24).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 343.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 84587217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).