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

C23H27BrN2O4 — CID 17202376

IUPAC3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br
InChIInChI=1S/C23H27BrN2O4/c1-15(2)14-30-21-9-8-17(12-20(21)24)23(28)26-18-6-3-5-16(11-18)22(27)25-13-19-7-4-10-29-19/h3,5-6,8-9,11-12,15,19H,4,7,10,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKGJYKIHSXSCPQZ-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.64
Rot. Bonds8

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

3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (PubChem CID 17202376) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
PubChem CID17202376
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br
InChIInChI=1S/C23H27BrN2O4/c1-15(2)14-30-21-9-8-17(12-20(21)24)23(28)26-18-6-3-5-16(11-18)22(27)25-13-19-7-4-10-29-19/h3,5-6,8-9,11-12,15,19H,4,7,10,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKGJYKIHSXSCPQZ-UHFFFAOYSA-N
XLogP4.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-bromo-4-(2-methylpropoxy)-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205552
3-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 26159082
N-[[(2S)-oxolan-2-yl]methyl]-3-[(4-phenylbenzoyl)amino]benzamide
CID 42579530
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-[3-(dipropylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 26162487
1-N-(oxolan-2-ylmethyl)-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109053079

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide (CID 17202376) is 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is CC(C)COc1ccc(C(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
The InChIKey is KGJYKIHSXSCPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-15(2)14-30-21-9-8-17(12-20(21)24)23(28)26-18-6-3-5-16(11-18)22(27)25-13-19-7-4-10-29-19/h3,5-6,8-9,11-12,15,19H,4,7,10,13-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide has a molecular weight of 475.38 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17202376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).