1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea

C14H23N3O4 — CID 18006592

IUPAC1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(NCCO)cc1O
InChIInChI=1S/C14H23N3O4/c1-4-17(5-2)14(20)16-10-9-13(21-3)11(8-12(10)19)15-6-7-18/h8-9,15,18-19H,4-7H2,1-3H3,(H,16,20)
InChIKeySMTLHCODEWBBIZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.68
Rot. Bonds7

About 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea

1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea (PubChem CID 18006592) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea
PubChem CID18006592
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(NCCO)cc1O
InChIInChI=1S/C14H23N3O4/c1-4-17(5-2)14(20)16-10-9-13(21-3)11(8-12(10)19)15-6-7-18/h8-9,15,18-19H,4-7H2,1-3H3,(H,16,20)
InChIKeySMTLHCODEWBBIZ-UHFFFAOYSA-N
XLogP1.68
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
CID 108744866
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-[4-(diethylcarbamoylamino)-2-methoxyphenyl]acetamide
CID 47222814
1,1-diethyl-3-(2-hydroxy-4-methylphenyl)urea
CID 14208459
3-[4-(diethylamino)-2-methoxyphenyl]-1,1-bis(2-hydroxyethyl)urea
CID 91733734
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methoxy-4-methylphenyl)urea
CID 111926113
ethyl N-[2-hydroxy-5-methoxy-4-(methylamino)phenyl]carbamate
CID 70034657
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The IUPAC name of 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea (CID 18006592) is 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea is CCN(CC)C(=O)Nc1cc(OC)c(NCCO)cc1O.
What is the InChIKey of 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The InChIKey is SMTLHCODEWBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-17(5-2)14(20)16-10-9-13(21-3)11(8-12(10)19)15-6-7-18/h8-9,15,18-19H,4-7H2,1-3H3,(H,16,20).
What are the key properties of 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea has a molecular weight of 297.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-hydroxy-4-(2-hydroxyethylamino)-5-methoxyphenyl]urea is sourced from PubChem (CID 18006592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).