3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea

C16H26N2O3 — CID 110903895

IUPAC3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
SMILESCOCC(O)CN(C)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)13-8-6-7-9-14(13)17-15(20)18(4)10-12(19)11-21-5/h6-9,12,19H,10-11H2,1-5H3,(H,17,20)
InChIKeyAVQHGMFDNWPUMD-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea

3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea (PubChem CID 110903895) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
PubChem CID110903895
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
SMILESCOCC(O)CN(C)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)13-8-6-7-9-14(13)17-15(20)18(4)10-12(19)11-21-5/h6-9,12,19H,10-11H2,1-5H3,(H,17,20)
InChIKeyAVQHGMFDNWPUMD-UHFFFAOYSA-N
XLogP2.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578846
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
3-(2-tert-butylphenyl)-1-(2-methoxyethyl)-1-propylurea
CID 3850289
3-(2,5-dichlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54979402
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903881
2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86837352
3-(2-ethyl-6-methylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903869
N-(2-tert-butylphenyl)-2-(methoxymethoxy)propanamide
CID 73080335
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 86838076
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The IUPAC name of 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea (CID 110903895) is 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea.
What is the SMILES notation for 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The canonical SMILES for 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea is COCC(O)CN(C)C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The InChIKey is AVQHGMFDNWPUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)13-8-6-7-9-14(13)17-15(20)18(4)10-12(19)11-21-5/h6-9,12,19H,10-11H2,1-5H3,(H,17,20).
What are the key properties of 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea has a molecular weight of 294.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea is sourced from PubChem (CID 110903895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).