N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide

C19H20BrClN2O3 — CID 17187626

IUPACN-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H20BrClN2O3/c1-3-5-18(24)22-14-6-4-7-15(11-14)23-19(25)12(2)26-17-9-8-13(21)10-16(17)20/h4,6-12H,3,5H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXXKDHJNZXQVOSS-UHFFFAOYSA-N
MW439.74 g/mol
LogP5.25
Rot. Bonds7

About N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide

N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide (PubChem CID 17187626) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
PubChem CID17187626
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC NameN-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H20BrClN2O3/c1-3-5-18(24)22-14-6-4-7-15(11-14)23-19(25)12(2)26-17-9-8-13(21)10-16(17)20/h4,6-12H,3,5H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXXKDHJNZXQVOSS-UHFFFAOYSA-N
XLogP5.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
CID 17202540
2-(2-bromo-4-chlorophenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 17204918
N'-[2-(2-bromo-4-chlorophenoxy)propanoyl]butanehydrazide
CID 17340339
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxyphenyl)propanamide
CID 17095115
2-(2-bromo-4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 54788434
4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4981485
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231884
2-(2-bromo-4-chlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 17231996
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
2-(2-bromo-4-chlorophenoxy)-N-(4-propoxyphenyl)propanamide
CID 4981442
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide?
The IUPAC name of N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide (CID 17187626) is N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide.
What is the SMILES notation for N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide?
The canonical SMILES for N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide is CCCC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide?
The InChIKey is XXKDHJNZXQVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-3-5-18(24)22-14-6-4-7-15(11-14)23-19(25)12(2)26-17-9-8-13(21)10-16(17)20/h4,6-12H,3,5H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide?
N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide has a molecular weight of 439.74 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide is sourced from PubChem (CID 17187626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).