1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea

C14H19BrN2O3 — CID 95313293

IUPAC1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea
SMILESCOc1cc(Br)cc(C)c1NC(=O)N[C@H]1CCCOC1
InChIInChI=1S/C14H19BrN2O3/c1-9-6-10(15)7-12(19-2)13(9)17-14(18)16-11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyBBWWAXQSJFRMMZ-NSHDSACASA-N
MW343.22 g/mol
LogP3.07
Rot. Bonds3

About 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea

1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea (PubChem CID 95313293) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea
PubChem CID95313293
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea
SMILESCOc1cc(Br)cc(C)c1NC(=O)N[C@H]1CCCOC1
InChIInChI=1S/C14H19BrN2O3/c1-9-6-10(15)7-12(19-2)13(9)17-14(18)16-11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyBBWWAXQSJFRMMZ-NSHDSACASA-N
XLogP3.07
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea?
The IUPAC name of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea (CID 95313293) is 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea?
The canonical SMILES for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea is COc1cc(Br)cc(C)c1NC(=O)N[C@H]1CCCOC1.
What is the InChIKey of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea?
The InChIKey is BBWWAXQSJFRMMZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-6-10(15)7-12(19-2)13(9)17-14(18)16-11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea?
1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea has a molecular weight of 343.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-6-methylphenyl)-3-[(3S)-oxan-3-yl]urea is sourced from PubChem (CID 95313293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).