1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea

C13H20N2O3 — CID 75816995

IUPAC1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
SMILESCCC(CO)NC(=O)NCCOc1ccccc1
InChIInChI=1S/C13H20N2O3/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17)
InChIKeyRLCNZLYQSQHORK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.14
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea

1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea (PubChem CID 75816995) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
PubChem CID75816995
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
SMILESCCC(CO)NC(=O)NCCOc1ccccc1
InChIInChI=1S/C13H20N2O3/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17)
InChIKeyRLCNZLYQSQHORK-UHFFFAOYSA-N
XLogP1.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.14
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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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-3-phenoxypropanamide
CID 93032349
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-(4-fluorophenyl)-3-(2-phenoxyethyl)urea
CID 27870148
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
N-[(2R)-1-hydroxybutan-2-yl]-2-phenoxypropanamide
CID 103920159
methyl 2-(2-phenoxyethylcarbamoylamino)acetate
CID 108887152
3-methyl-N-(2-phenoxyethyl)-2-phenylpentanamide
CID 112794606
1-(1-hydroxybutan-2-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 110892453
1-[2-(3-ethoxyphenoxy)ethyl]-3-(1-phenylethyl)urea
CID 112972965

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea (CID 75816995) is 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea is CCC(CO)NC(=O)NCCOc1ccccc1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea?
The InChIKey is RLCNZLYQSQHORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea?
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea has a molecular weight of 252.31 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 75816995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).