5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide

C23H20BrN3O4 — CID 55993094

IUPAC5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C23H20BrN3O4/c1-27(23(29)20-11-12-21(24)31-20)19-10-3-2-9-18(19)22(28)26-16-7-6-8-17(15-16)30-14-5-4-13-25/h2-3,6-12,15H,4-5,14H2,1H3,(H,26,28)
InChIKeyZTGZBDVLXLRYIX-UHFFFAOYSA-N
MW482.33 g/mol
LogP5.25
Rot. Bonds8

About 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide

5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide (PubChem CID 55993094) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
PubChem CID55993094
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Name5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C23H20BrN3O4/c1-27(23(29)20-11-12-21(24)31-20)19-10-3-2-9-18(19)22(28)26-16-7-6-8-17(15-16)30-14-5-4-13-25/h2-3,6-12,15H,4-5,14H2,1H3,(H,26,28)
InChIKeyZTGZBDVLXLRYIX-UHFFFAOYSA-N
XLogP5.25
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-N-[2-(3-phenoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 55928894
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
5-bromo-N-methyl-N-[2-[(4-methylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55786676
5-bromo-N-[2-[[4-(carbamoylamino)phenyl]methylcarbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 112838198
5-bromo-N-[2-[(2,3-dimethylphenyl)carbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55786558
5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
CID 55878842
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
5-bromo-N-methyl-N-[2-[3-(methylamino)propylcarbamoyl]phenyl]furan-2-carboxamide;hydrochloride
CID 119432173
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297
5-bromo-N-methyl-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]furan-2-carboxamide
CID 55929010

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide (CID 55993094) is 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide is CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The InChIKey is ZTGZBDVLXLRYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-27(23(29)20-11-12-21(24)31-20)19-10-3-2-9-18(19)22(28)26-16-7-6-8-17(15-16)30-14-5-4-13-25/h2-3,6-12,15H,4-5,14H2,1H3,(H,26,28).
What are the key properties of 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide has a molecular weight of 482.33 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 55993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).