1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea

C13H17BrN2O3 — CID 139532400

IUPAC1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)NC1(CO)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)15-12(18)16-13(9-17)5-7-19-8-6-13/h1-4,17H,5-9H2,(H2,15,16,18)
InChIKeyIMTQCSZFSSQPOU-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.11
Rot. Bonds3

About 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea

1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea (PubChem CID 139532400) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
PubChem CID139532400
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)NC1(CO)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)15-12(18)16-13(9-17)5-7-19-8-6-13/h1-4,17H,5-9H2,(H2,15,16,18)
InChIKeyIMTQCSZFSSQPOU-UHFFFAOYSA-N
XLogP2.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-bromophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64702006
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
1-(4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62521940
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]furan-3-carboxamide
CID 107091848
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62522293
1-[4-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 114170427
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclohexyl]urea
CID 62520959

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea (CID 139532400) is 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea is O=C(Nc1ccc(Br)cc1)NC1(CO)CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea?
The InChIKey is IMTQCSZFSSQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)15-12(18)16-13(9-17)5-7-19-8-6-13/h1-4,17H,5-9H2,(H2,15,16,18).
What are the key properties of 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea?
1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea has a molecular weight of 329.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea is sourced from PubChem (CID 139532400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).