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

C16H26N2O3 — CID 111631495

IUPAC1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1CC(NC(=O)NCCCO)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)14(18-16(20)17-9-6-10-19)11-13-7-4-5-8-15(13)21-3/h4-5,7-8,12,14,19H,6,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyAOCCPIYGCYWJSE-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.94
Rot. Bonds8

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

1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea (PubChem CID 111631495) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
PubChem CID111631495
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1CC(NC(=O)NCCCO)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)14(18-16(20)17-9-6-10-19)11-13-7-4-5-8-15(13)21-3/h4-5,7-8,12,14,19H,6,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyAOCCPIYGCYWJSE-UHFFFAOYSA-N
XLogP1.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea (CID 111631495) is 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea is COc1ccccc1CC(NC(=O)NCCCO)C(C)C.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
The InChIKey is AOCCPIYGCYWJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)14(18-16(20)17-9-6-10-19)11-13-7-4-5-8-15(13)21-3/h4-5,7-8,12,14,19H,6,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea?
1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea has a molecular weight of 294.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 111631495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).