1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C19H24N4O2 — CID 138049729

IUPAC1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCn1ccnc1C(Cc1ccccc1)NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H24N4O2/c1-23-10-9-20-18(23)16(11-13-5-3-2-4-6-13)22-19(24)21-15-12-14-7-8-17(15)25-14/h2-6,9-10,14-17H,7-8,11-12H2,1H3,(H2,21,22,24)/t14-,15+,16?,17+/m0/s1
InChIKeyITOGHQWGHDOMLI-RUENRELNSA-N
MW340.43 g/mol
LogP2.32
Rot. Bonds5

About 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 138049729) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID138049729
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCn1ccnc1C(Cc1ccccc1)NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H24N4O2/c1-23-10-9-20-18(23)16(11-13-5-3-2-4-6-13)22-19(24)21-15-12-14-7-8-17(15)25-14/h2-6,9-10,14-17H,7-8,11-12H2,1H3,(H2,21,22,24)/t14-,15+,16?,17+/m0/s1
InChIKeyITOGHQWGHDOMLI-RUENRELNSA-N
XLogP2.32
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Related Compounds

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
CID 98849989
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
N-methyl-1-(1-methylimidazol-2-yl)-2-phenylethanamine
CID 63976862
1-[(R)-cyclobutyl(phenyl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849832
1-[(1R)-1-[2-(difluoromethoxy)phenyl]propyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98792983
3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid
CID 82385749
N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478
1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
CID 122560812
(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80719419
1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129424882
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
1-benzyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide
CID 71919724

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 138049729) is 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is Cn1ccnc1C(Cc1ccccc1)NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is ITOGHQWGHDOMLI-RUENRELNSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-23-10-9-20-18(23)16(11-13-5-3-2-4-6-13)22-19(24)21-15-12-14-7-8-17(15)25-14/h2-6,9-10,14-17H,7-8,11-12H2,1H3,(H2,21,22,24)/t14-,15+,16?,17+/m0/s1.
What are the key properties of 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 340.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 138049729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).