5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide

C21H20BrN3O4 — CID 154857551

IUPAC5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccc(COc2ccc(Br)cc2)o1)NCc1cccnc1
InChIInChI=1S/C21H20BrN3O4/c22-16-3-5-17(6-4-16)28-14-18-7-8-19(29-18)21(27)24-11-9-20(26)25-13-15-2-1-10-23-12-15/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,26)
InChIKeyKFGKYNSAGOHUGV-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.45
Rot. Bonds9

About 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide

5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide (PubChem CID 154857551) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide
PubChem CID154857551
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccc(COc2ccc(Br)cc2)o1)NCc1cccnc1
InChIInChI=1S/C21H20BrN3O4/c22-16-3-5-17(6-4-16)28-14-18-7-8-19(29-18)21(27)24-11-9-20(26)25-13-15-2-1-10-23-12-15/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,26)
InChIKeyKFGKYNSAGOHUGV-UHFFFAOYSA-N
XLogP3.45
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
5-(methoxymethyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]furan-2-carboxamide
CID 78876213
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
5-(naphthalen-1-yloxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 2166258
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572656
5-[(4-bromophenoxy)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 55853074
3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 126200596
5-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283408
5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide
CID 55841052
5-[(2-cyanophenoxy)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 51085773
2-hydroxy-4-methoxy-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 51097476
3-(4-ethylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 108795745

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide (CID 154857551) is 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide is O=C(CCNC(=O)c1ccc(COc2ccc(Br)cc2)o1)NCc1cccnc1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide?
The InChIKey is KFGKYNSAGOHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c22-16-3-5-17(6-4-16)28-14-18-7-8-19(29-18)21(27)24-11-9-20(26)25-13-15-2-1-10-23-12-15/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,26).
What are the key properties of 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide?
5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide has a molecular weight of 458.31 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide is sourced from PubChem (CID 154857551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).