5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide

C22H25BrN2O3 — CID 26161701

IUPAC5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H25BrN2O3/c1-2-3-13-28-20-10-9-17(23)15-19(20)21(26)24-18-8-6-7-16(14-18)22(27)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,26)
InChIKeyPBFVLKQKOWRLTF-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.12
Rot. Bonds7

About 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide

5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 26161701) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID26161701
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H25BrN2O3/c1-2-3-13-28-20-10-9-17(23)15-19(20)21(26)24-18-8-6-7-16(14-18)22(27)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,26)
InChIKeyPBFVLKQKOWRLTF-UHFFFAOYSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.12
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

N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
N-(3-acetamidophenyl)-5-bromo-2-butoxybenzamide
CID 17189847
5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
CID 28639499
5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 26158208
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
CID 26159451
5-bromo-2-butoxy-N-[3-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17227864
5-bromo-N-[3-[(3-methylphenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26164769
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
5-bromo-N-[3-(morpholine-4-carbonyl)phenyl]-2-propan-2-yloxybenzamide
CID 17205565
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26159081

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 26161701) is 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is PBFVLKQKOWRLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-2-3-13-28-20-10-9-17(23)15-19(20)21(26)24-18-8-6-7-16(14-18)22(27)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,26).
What are the key properties of 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 445.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 26161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).