2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C21H23BrN2O4 — CID 55415608

IUPAC2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H23BrN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyQKTAKMAVFSFXOB-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55415608) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55415608
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H23BrN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyQKTAKMAVFSFXOB-UHFFFAOYSA-N
XLogP3.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
CID 100532119
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzamide
CID 30393276
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133255501
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645
2-[2-(4-bromophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 132666482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 55415608) is 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is CC(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QKTAKMAVFSFXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14(28-16-10-8-15(22)9-11-16)20(25)24-19-7-3-2-6-18(19)21(26)23-13-17-5-4-12-27-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 447.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).