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

C14H19BrN2O3 — CID 95158953

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NC[C@H]2CCCO2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-13-5-4-10(7-12(13)15)8-16-14(18)17-9-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyUSENQVQZOQHLMQ-LLVKDONJSA-N
MW343.22 g/mol
LogP2.44
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 95158953) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID95158953
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NC[C@H]2CCCO2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-13-5-4-10(7-12(13)15)8-16-14(18)17-9-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyUSENQVQZOQHLMQ-LLVKDONJSA-N
XLogP2.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562
1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95310612
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 95158953) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is COc1ccc(CNC(=O)NC[C@H]2CCCO2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is USENQVQZOQHLMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-13-5-4-10(7-12(13)15)8-16-14(18)17-9-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,17,18)/t11-/m1/s1.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 343.22 g/mol, XLogP of 2.44, 5 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)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95158953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).