3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide

C24H27BrN2O5 — CID 17131771

IUPAC3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C24H27BrN2O5/c25-20-13-16(9-10-22(20)32-15-18-6-4-12-31-18)23(28)27-21-8-2-1-7-19(21)24(29)26-14-17-5-3-11-30-17/h1-2,7-10,13,17-18H,3-6,11-12,14-15H2,(H,26,29)(H,27,28)
InChIKeyKSWDBQRPIWWZPC-UHFFFAOYSA-N
MW503.39 g/mol
LogP4.17
Rot. Bonds8

About 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide

3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (PubChem CID 17131771) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
PubChem CID17131771
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C24H27BrN2O5/c25-20-13-16(9-10-22(20)32-15-18-6-4-12-31-18)23(28)27-21-8-2-1-7-19(21)24(29)26-14-17-5-3-11-30-17/h1-2,7-10,13,17-18H,3-6,11-12,14-15H2,(H,26,29)(H,27,28)
InChIKeyKSWDBQRPIWWZPC-UHFFFAOYSA-N
XLogP4.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[2-(2-methoxyethylcarbamoyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17150417
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-benzamido-4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17226585
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[(4-cyanobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013852
N-[[(2R)-oxolan-2-yl]methyl]-2-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 42427228
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
2-[(3-benzamidobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17321274

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (CID 17131771) is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(OCC2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The InChIKey is KSWDBQRPIWWZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c25-20-13-16(9-10-22(20)32-15-18-6-4-12-31-18)23(28)27-21-8-2-1-7-19(21)24(29)26-14-17-5-3-11-30-17/h1-2,7-10,13,17-18H,3-6,11-12,14-15H2,(H,26,29)(H,27,28).
What are the key properties of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide has a molecular weight of 503.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17131771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).