3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea

C16H26N2O2 — CID 111578802

IUPAC3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCC(O)CCN(C)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(19)10-11-18(5)15(20)17-14-8-6-13(7-9-14)16(2,3)4/h6-9,12,19H,10-11H2,1-5H3,(H,17,20)
InChIKeyWDNGRXNSHJRTAK-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.22
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea

3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 111578802) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID111578802
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCC(O)CCN(C)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(19)10-11-18(5)15(20)17-14-8-6-13(7-9-14)16(2,3)4/h6-9,12,19H,10-11H2,1-5H3,(H,17,20)
InChIKeyWDNGRXNSHJRTAK-UHFFFAOYSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
2-[4-[[2-hydroxypropyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80549715
3-(2-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578846
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
3-[4-(5-ethylfuran-2-carbonyl)phenyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
CID 97043401
1-[2-(dimethylamino)ethyl]-3-[4-(1-hydroxyethyl)phenyl]-1-methylurea
CID 63699163
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115986439

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea (CID 111578802) is 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea is CC(O)CCN(C)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is WDNGRXNSHJRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(19)10-11-18(5)15(20)17-14-8-6-13(7-9-14)16(2,3)4/h6-9,12,19H,10-11H2,1-5H3,(H,17,20).
What are the key properties of 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 278.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 111578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).