2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide

C16H22BrNO3 — CID 103854604

IUPAC2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
SMILESCc1cccc(C(=O)NCCCOCC2CCCO2)c1Br
InChIInChI=1S/C16H22BrNO3/c1-12-5-2-7-14(15(12)17)16(19)18-8-4-9-20-11-13-6-3-10-21-13/h2,5,7,13H,3-4,6,8-11H2,1H3,(H,18,19)
InChIKeyXHTYWEFZPGMYQQ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.07
Rot. Bonds7

About 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide

2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide (PubChem CID 103854604) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
PubChem CID103854604
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
SMILESCc1cccc(C(=O)NCCCOCC2CCCO2)c1Br
InChIInChI=1S/C16H22BrNO3/c1-12-5-2-7-14(15(12)17)16(19)18-8-4-9-20-11-13-6-3-10-21-13/h2,5,7,13H,3-4,6,8-11H2,1H3,(H,18,19)
InChIKeyXHTYWEFZPGMYQQ-UHFFFAOYSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103993790
2-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide;hydrochloride
CID 119943995
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61378454
2-bromo-N-[3-(2-methoxyethoxy)propyl]-3-methylbenzamide
CID 103852955
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
2-(2-methylphenyl)-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]acetamide
CID 94421971
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61276101
2-fluoro-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 79791073
N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]-1H-indazole-4-carboxamide
CID 95625533
3-methoxy-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000631
1,5-dimethyl-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]pyrazole-4-carboxamide
CID 94179237

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The IUPAC name of 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide (CID 103854604) is 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The canonical SMILES for 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide is Cc1cccc(C(=O)NCCCOCC2CCCO2)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The InChIKey is XHTYWEFZPGMYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12-5-2-7-14(15(12)17)16(19)18-8-4-9-20-11-13-6-3-10-21-13/h2,5,7,13H,3-4,6,8-11H2,1H3,(H,18,19).
What are the key properties of 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide has a molecular weight of 356.26 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide is sourced from PubChem (CID 103854604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).