2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide

C20H22BrClN2O4 — CID 17148367

IUPAC2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C20H22BrClN2O4/c1-13(28-18-9-8-14(22)12-16(18)21)19(25)24-17-7-4-3-6-15(17)20(26)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPVQZGOCSMJQUIA-UHFFFAOYSA-N
MW469.76 g/mol
LogP4.27
Rot. Bonds9

About 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide

2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 17148367) has the molecular formula C20H22BrClN2O4 and a molecular weight of 469.76 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide
PubChem CID17148367
Molecular FormulaC20H22BrClN2O4
Molecular Weight469.76 g/mol
Exact Mass468.05
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C20H22BrClN2O4/c1-13(28-18-9-8-14(22)12-16(18)21)19(25)24-17-7-4-3-6-15(17)20(26)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPVQZGOCSMJQUIA-UHFFFAOYSA-N
XLogP4.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.76
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(2-bromo-4-chlorophenoxy)propanoyl]amino]benzamide
CID 40771324
2-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 92646261
2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 43908435
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 17150278
2-[[(2R)-2-(2,4-dimethylphenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 9172865
(2R)-2-(2-bromo-4-chlorophenoxy)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7547628
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
2-[2-(4-bromophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 132666482
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
CID 38932839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide (CID 17148367) is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide?
The InChIKey is PVQZGOCSMJQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O4/c1-13(28-18-9-8-14(22)12-16(18)21)19(25)24-17-7-4-3-6-15(17)20(26)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide?
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 469.76 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17148367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).