3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea

C14H22N2O2 — CID 111578837

IUPAC3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCCc1ccc(NC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-12-5-7-13(8-6-12)15-14(18)16(3)10-9-11(2)17/h5-8,11,17H,4,9-10H2,1-3H3,(H,15,18)
InChIKeyZHUFVRZXASGANT-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.48
Rot. Bonds5

About 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea

3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 111578837) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID111578837
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCCc1ccc(NC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-12-5-7-13(8-6-12)15-14(18)16(3)10-9-11(2)17/h5-8,11,17H,4,9-10H2,1-3H3,(H,15,18)
InChIKeyZHUFVRZXASGANT-UHFFFAOYSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-1-methyl-1-propylurea
CID 142207393
3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578802
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
3-[4-(5-ethylfuran-2-carbonyl)phenyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
CID 97043401
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
N-(4-ethylphenyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 55060790
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-(4-ethylphenyl)-2-[3-hydroxybutyl(methyl)amino]propan-1-one
CID 113499699
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
N'-(4-ethylphenyl)-N-[(2S)-2-hydroxypropyl]oxamide
CID 2291462

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea (CID 111578837) is 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea is CCc1ccc(NC(=O)N(C)CCC(C)O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is ZHUFVRZXASGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-12-5-7-13(8-6-12)15-14(18)16(3)10-9-11(2)17/h5-8,11,17H,4,9-10H2,1-3H3,(H,15,18).
What are the key properties of 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 250.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 111578837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).