N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide

C20H21BrFNO3 — CID 55580184

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)N(C)Cc2cc(Br)ccc2F)cc(OC)c1OC
InChIInChI=1S/C20H21BrFNO3/c1-5-6-13-9-14(11-18(25-3)19(13)26-4)20(24)23(2)12-15-10-16(21)7-8-17(15)22/h5,7-11H,1,6,12H2,2-4H3
InChIKeyMWEWEJDFPYXNHX-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.61
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide

N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide (PubChem CID 55580184) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide
PubChem CID55580184
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)N(C)Cc2cc(Br)ccc2F)cc(OC)c1OC
InChIInChI=1S/C20H21BrFNO3/c1-5-6-13-9-14(11-18(25-3)19(13)26-4)20(24)23(2)12-15-10-16(21)7-8-17(15)22/h5,7-11H,1,6,12H2,2-4H3
InChIKeyMWEWEJDFPYXNHX-UHFFFAOYSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide (CID 55580184) is N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)N(C)Cc2cc(Br)ccc2F)cc(OC)c1OC.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide?
The InChIKey is MWEWEJDFPYXNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-5-6-13-9-14(11-18(25-3)19(13)26-4)20(24)23(2)12-15-10-16(21)7-8-17(15)22/h5,7-11H,1,6,12H2,2-4H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide?
N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide has a molecular weight of 422.29 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3,4-dimethoxy-N-methyl-5-prop-2-enylbenzamide is sourced from PubChem (CID 55580184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).