1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea

C17H28N2O3 — CID 111631499

IUPAC1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1CC(NC(=O)NCCC(C)O)C(C)C
InChIInChI=1S/C17H28N2O3/c1-12(2)15(19-17(21)18-10-9-13(3)20)11-14-7-5-6-8-16(14)22-4/h5-8,12-13,15,20H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyOFZYQRKWXKCHDE-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.33
Rot. Bonds8

About 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea

1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea (PubChem CID 111631499) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
PubChem CID111631499
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1CC(NC(=O)NCCC(C)O)C(C)C
InChIInChI=1S/C17H28N2O3/c1-12(2)15(19-17(21)18-10-9-13(3)20)11-14-7-5-6-8-16(14)22-4/h5-8,12-13,15,20H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyOFZYQRKWXKCHDE-UHFFFAOYSA-N
XLogP2.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
CID 111631495
1-[(1-hydroxycyclobutyl)methyl]-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
CID 111631492
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119813108
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxybutyl)urea
CID 111337271
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
1-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111478718
(2R)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 113363047
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
5-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685825
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 71864458
N-[(2S)-1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 96525041

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea (CID 111631499) is 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea is COc1ccccc1CC(NC(=O)NCCC(C)O)C(C)C.
What is the InChIKey of 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The InChIKey is OFZYQRKWXKCHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)15(19-17(21)18-10-9-13(3)20)11-14-7-5-6-8-16(14)22-4/h5-8,12-13,15,20H,9-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea has a molecular weight of 308.42 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 111631499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).