N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide

C14H17BrN2O3 — CID 99700386

IUPACN-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-17(9-12-6-3-7-20-12)14(19)13(18)16-11-5-2-4-10(15)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyCLKOYBHTNSLWIW-LBPRGKRZSA-N
MW341.21 g/mol
LogP2.03
Rot. Bonds3

About N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide

N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 99700386) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID99700386
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-17(9-12-6-3-7-20-12)14(19)13(18)16-11-5-2-4-10(15)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyCLKOYBHTNSLWIW-LBPRGKRZSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
N-(3-bromophenyl)-3-(oxan-2-yl)propanamide
CID 63939425
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51108212
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95259052
1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 72849905
N'-[(2-hydroxycyclopentyl)methyl]-N'-methyl-N-(3-methylphenyl)oxamide
CID 109399042
N'-ethyl-N'-(oxolan-2-ylmethyl)-N-(3-pyrimidin-2-yloxyphenyl)oxamide
CID 166231436
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 99700386) is N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide is CN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is CLKOYBHTNSLWIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-17(9-12-6-3-7-20-12)14(19)13(18)16-11-5-2-4-10(15)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide?
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 341.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 99700386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).