5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide

C20H22BrN3O3 — CID 4105302

IUPAC5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Br)o1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H22BrN3O3/c1-13(23-24-20(26)17-10-11-18(21)27-17)15-8-5-9-16(12-15)22-19(25)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7H2,1H3,(H,22,25)(H,24,26)
InChIKeyJSBGAHMMXLRREX-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.71
Rot. Bonds5

About 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide

5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide (PubChem CID 4105302) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
PubChem CID4105302
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Br)o1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H22BrN3O3/c1-13(23-24-20(26)17-10-11-18(21)27-17)15-8-5-9-16(12-15)22-19(25)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7H2,1H3,(H,22,25)(H,24,26)
InChIKeyJSBGAHMMXLRREX-UHFFFAOYSA-N
XLogP4.71
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 27526972
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N-[(Z)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-fluorobenzamide
CID 6026889
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938
N-[3-[(Z)-C-methyl-N-[(2-phenylacetyl)amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 6260418
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-5-methylfuran-2-carboxamide
CID 6104426
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021
N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
CID 129439535
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 24697212
N-[(Z)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 6178413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide (CID 4105302) is 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide is CC(=NNC(=O)c1ccc(Br)o1)c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The InChIKey is JSBGAHMMXLRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-13(23-24-20(26)17-10-11-18(21)27-17)15-8-5-9-16(12-15)22-19(25)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7H2,1H3,(H,22,25)(H,24,26).
What are the key properties of 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide?
5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide is sourced from PubChem (CID 4105302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).