2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide

C18H17BrFN3O2 — CID 133321487

IUPAC2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C18H17BrFN3O2/c1-25-14-4-5-16(19)15(10-14)18(24)23-8-2-7-22-17-6-3-13(20)9-12(17)11-21/h3-6,9-10,22H,2,7-8H2,1H3,(H,23,24)
InChIKeyBLQVBQYMJLWIRG-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.70
Rot. Bonds7

About 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide

2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide (PubChem CID 133321487) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide
PubChem CID133321487
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C18H17BrFN3O2/c1-25-14-4-5-16(19)15(10-14)18(24)23-8-2-7-22-17-6-3-13(20)9-12(17)11-21/h3-6,9-10,22H,2,7-8H2,1H3,(H,23,24)
InChIKeyBLQVBQYMJLWIRG-UHFFFAOYSA-N
XLogP3.70
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
CID 133295594
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
2-bromo-N-(5-fluoro-2-methylphenyl)-5-methoxybenzamide
CID 2446537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide (CID 133321487) is 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NCCCNc2ccc(F)cc2C#N)c1.
What is the InChIKey of 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide?
The InChIKey is BLQVBQYMJLWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c1-25-14-4-5-16(19)15(10-14)18(24)23-8-2-7-22-17-6-3-13(20)9-12(17)11-21/h3-6,9-10,22H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide?
2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide has a molecular weight of 406.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide is sourced from PubChem (CID 133321487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).