(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

C20H21BrN2O3 — CID 46649376

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C20H21BrN2O3/c1-12-10-16(12)18-7-4-15(26-18)5-8-19(24)22-11-20(25)23-17-6-3-14(21)9-13(17)2/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,25)/b8-5+
InChIKeyUBCHXUGNYWFRPF-VMPITWQZSA-N
MW417.30 g/mol
LogP4.24
Rot. Bonds6

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (PubChem CID 46649376) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
PubChem CID46649376
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C20H21BrN2O3/c1-12-10-16(12)18-7-4-15(26-18)5-8-19(24)22-11-20(25)23-17-6-3-14(21)9-13(17)2/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,25)/b8-5+
InChIKeyUBCHXUGNYWFRPF-VMPITWQZSA-N
XLogP4.24
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,5-dimethylphenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 18277233
N-methyl-3-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
CID 98645041
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 38964102
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
(E)-N-[(4-fluorophenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 43034838
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
N-(4-bromo-2-methylphenyl)-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]acetamide
CID 17432748
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
(E)-N-cyclohexyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 45352237
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (CID 46649376) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(C2CC2C)o1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The InChIKey is UBCHXUGNYWFRPF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-12-10-16(12)18-7-4-15(26-18)5-8-19(24)22-11-20(25)23-17-6-3-14(21)9-13(17)2/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,25)/b8-5+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide has a molecular weight of 417.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 46649376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).