1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea

C18H28N2O3 — CID 95767331

IUPAC1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
SMILESCc1ccccc1[C@H](O)CNC(=O)N[C@H](C)CC[C@@H]1CCCO1
InChIInChI=1S/C18H28N2O3/c1-13-6-3-4-8-16(13)17(21)12-19-18(22)20-14(2)9-10-15-7-5-11-23-15/h3-4,6,8,14-15,17,21H,5,7,9-12H2,1-2H3,(H2,19,20,22)/t14-,15+,17-/m1/s1
InChIKeyNJIYDJIIJPVSEO-HLLBOEOZSA-N
MW320.43 g/mol
LogP2.68
Rot. Bonds7

About 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea

1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea (PubChem CID 95767331) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
PubChem CID95767331
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
SMILESCc1ccccc1[C@H](O)CNC(=O)N[C@H](C)CC[C@@H]1CCCO1
InChIInChI=1S/C18H28N2O3/c1-13-6-3-4-8-16(13)17(21)12-19-18(22)20-14(2)9-10-15-7-5-11-23-15/h3-4,6,8,14-15,17,21H,5,7,9-12H2,1-2H3,(H2,19,20,22)/t14-,15+,17-/m1/s1
InChIKeyNJIYDJIIJPVSEO-HLLBOEOZSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea with MolForge

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Related Compounds

N-[2-oxo-2-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]ethyl]benzamide
CID 94800701
1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111483088
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 110893460
N-tert-butyl-2-(2-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79424138
2-(2-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79421800
1-(4-hydroxy-4-phenylbutan-2-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 110025026
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxane-3-carboxamide
CID 111119935
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 60614284
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
1-(2-bromo-3-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 107985732

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea (CID 95767331) is 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea is Cc1ccccc1[C@H](O)CNC(=O)N[C@H](C)CC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The InChIKey is NJIYDJIIJPVSEO-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-6-3-4-8-16(13)17(21)12-19-18(22)20-14(2)9-10-15-7-5-11-23-15/h3-4,6,8,14-15,17,21H,5,7,9-12H2,1-2H3,(H2,19,20,22)/t14-,15+,17-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea is sourced from PubChem (CID 95767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).