1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea

C16H24BrN3O3 — CID 44582330

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
SMILESCN(C)C(=O)N(CCN1CCOCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C16H24BrN3O3/c1-18(2)16(22)20(6-5-19-7-9-23-10-8-19)12-13-11-14(17)3-4-15(13)21/h3-4,11,21H,5-10,12H2,1-2H3
InChIKeyQTEPURXGVHIYPP-UHFFFAOYSA-N
MW386.29 g/mol
LogP1.97
Rot. Bonds5

About 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea

1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea (PubChem CID 44582330) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
PubChem CID44582330
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
SMILESCN(C)C(=O)N(CCN1CCOCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C16H24BrN3O3/c1-18(2)16(22)20(6-5-19-7-9-23-10-8-19)12-13-11-14(17)3-4-15(13)21/h3-4,11,21H,5-10,12H2,1-2H3
InChIKeyQTEPURXGVHIYPP-UHFFFAOYSA-N
XLogP1.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

CID 782390
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CID 44582229
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CID 44582331
CID 44582331
CID 1376500
CID 1376500
CID 44582332
CID 44582332
CID 12438317
CID 12438317
CID 46318386
CID 46318386
CID 1329714
CID 1329714
CID 7026684
CID 7026684
CID 291875
CID 291875
CID 46840106
CID 46840106

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea (CID 44582330) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea is CN(C)C(=O)N(CCN1CCOCC1)Cc1cc(Br)ccc1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is QTEPURXGVHIYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-18(2)16(22)20(6-5-19-7-9-23-10-8-19)12-13-11-14(17)3-4-15(13)21/h3-4,11,21H,5-10,12H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 386.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 44582330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).