3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea

C18H28N2O3 — CID 97221527

IUPAC3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCc1cccc(C)c1OC[C@@H](C)NC(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C18H28N2O3/c1-13-6-5-7-14(2)17(13)23-11-15(3)19-18(21)20(4)10-16-8-9-22-12-16/h5-7,15-16H,8-12H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyQMLNMPNFLZZNGL-CVEARBPZSA-N
MW320.43 g/mol
LogP2.75
Rot. Bonds6

About 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea

3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea (PubChem CID 97221527) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea
PubChem CID97221527
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCc1cccc(C)c1OC[C@@H](C)NC(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C18H28N2O3/c1-13-6-5-7-14(2)17(13)23-11-15(3)19-18(21)20(4)10-16-8-9-22-12-16/h5-7,15-16H,8-12H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyQMLNMPNFLZZNGL-CVEARBPZSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea with MolForge

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Related Compounds

3-(2,6-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875844
(3R)-N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]oxolan-3-amine
CID 99849083
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
2-(cyclopropylmethylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide;hydrochloride
CID 119745985
3-[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]-1-methyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97319807
3-[(1R)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]-1-methyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97319808
3-(3-chloro-2-methylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875829
1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea
CID 163816588
2-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975441
2-(2,6-dimethylphenoxy)-1-(oxolan-3-yl)ethanol
CID 104753445
3-[2-[cyclopentyl(methyl)amino]phenyl]-1-methyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97061195
3-(3,5-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875836

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The IUPAC name of 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea (CID 97221527) is 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea is Cc1cccc(C)c1OC[C@@H](C)NC(=O)N(C)C[C@@H]1CCOC1.
What is the InChIKey of 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The InChIKey is QMLNMPNFLZZNGL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-6-5-7-14(2)17(13)23-11-15(3)19-18(21)20(4)10-16-8-9-22-12-16/h5-7,15-16H,8-12H2,1-4H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-1-methyl-1-[[(3S)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 97221527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).