1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea

C14H19BrN2O3 — CID 96530944

IUPAC1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-9(12-4-3-7-20-12)16-14(18)17-10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18)/t9-,12+/m1/s1
InChIKeyABBRKHONMMMLII-SKDRFNHKSA-N
MW343.22 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 96530944) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID96530944
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-9(12-4-3-7-20-12)16-14(18)17-10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18)/t9-,12+/m1/s1
InChIKeyABBRKHONMMMLII-SKDRFNHKSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
1-(2-bromo-5-methoxyphenyl)-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95596162
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 97327842
2-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-sulfamoylbenzamide
CID 35230864
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 96530944) is 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is COc1ccc(NC(=O)N[C@H](C)[C@@H]2CCCO2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is ABBRKHONMMMLII-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(12-4-3-7-20-12)16-14(18)17-10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18)/t9-,12+/m1/s1.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 343.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 96530944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).