N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide

C19H18BrNO2 — CID 90576532

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C19H18BrNO2/c20-17-9-6-10-18(15-17)23-14-5-4-13-21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-10,15H,11-14H2,(H,21,22)
InChIKeyRLMXPANUPCHLFW-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.58
Rot. Bonds6

About N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide (PubChem CID 90576532) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
PubChem CID90576532
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C19H18BrNO2/c20-17-9-6-10-18(15-17)23-14-5-4-13-21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-10,15H,11-14H2,(H,21,22)
InChIKeyRLMXPANUPCHLFW-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-phenylpropanamide
CID 90579351
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 90576402
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide (CID 90576532) is N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCC#CCOc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide?
The InChIKey is RLMXPANUPCHLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c20-17-9-6-10-18(15-17)23-14-5-4-13-21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-10,15H,11-14H2,(H,21,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide has a molecular weight of 372.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide is sourced from PubChem (CID 90576532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).