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

C17H26BrN3O3 — CID 44582331

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
SMILESCN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C17H26BrN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3
InChIKeyMLDOLMNPMBQFPT-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.36
Rot. Bonds6

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

1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 44582331) has the molecular formula C17H26BrN3O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
PubChem CID44582331
Molecular FormulaC17H26BrN3O3
Molecular Weight400.32 g/mol
Exact Mass399.12
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
SMILESCN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Br)ccc1O
InChIInChI=1S/C17H26BrN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3
InChIKeyMLDOLMNPMBQFPT-UHFFFAOYSA-N
XLogP2.36
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea (CID 44582331) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea is CN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Br)ccc1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is MLDOLMNPMBQFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 400.32 g/mol, XLogP of 2.36, 6 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-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 44582331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).