4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide

C20H21BrN2O3 — CID 55878833

IUPAC4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
SMILESN#CCCCOc1cccc(NC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-6-3-8-18(14-16)26-13-5-10-20(24)23-17-7-4-9-19(15-17)25-12-2-1-11-22/h3-4,6-9,14-15H,1-2,5,10,12-13H2,(H,23,24)
InChIKeyKJQRBFDOJUTVKE-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.93
Rot. Bonds10

About 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide

4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide (PubChem CID 55878833) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
PubChem CID55878833
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
SMILESN#CCCCOc1cccc(NC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-6-3-8-18(14-16)26-13-5-10-20(24)23-17-7-4-9-19(15-17)25-12-2-1-11-22/h3-4,6-9,14-15H,1-2,5,10,12-13H2,(H,23,24)
InChIKeyKJQRBFDOJUTVKE-UHFFFAOYSA-N
XLogP4.93
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
4-(3-bromophenoxy)-N-(3-nitrophenyl)butanamide
CID 7965665
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
3-(3-bromophenoxy)-N-(4-cyanophenyl)propanamide
CID 26687164
3-(3-bromophenoxy)-N-(3-fluorophenyl)propanamide
CID 26579539
N-[3-(cyanomethoxy)phenyl]-4-ethoxybutanamide
CID 47228165
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
4-[4-(3-bromophenoxy)butanoylamino]-N,N-dimethylbenzamide
CID 8698575
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide (CID 55878833) is 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide is N#CCCCOc1cccc(NC(=O)CCCOc2cccc(Br)c2)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide?
The InChIKey is KJQRBFDOJUTVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-16-6-3-8-18(14-16)26-13-5-10-20(24)23-17-7-4-9-19(15-17)25-12-2-1-11-22/h3-4,6-9,14-15H,1-2,5,10,12-13H2,(H,23,24).
What are the key properties of 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide?
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide has a molecular weight of 417.30 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide is sourced from PubChem (CID 55878833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).