(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide

C23H27BrN2O4 — CID 26678350

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C
InChIInChI=1S/C23H27BrN2O4/c1-15(2)30-20-10-6-17(13-21(20)29-5)7-11-23(28)26(4)14-22(27)25-19-9-8-18(24)12-16(19)3/h6-13,15H,14H2,1-5H3,(H,25,27)/b11-7+
InChIKeySMJPEJKMUMJJKD-YRNVUSSQSA-N
MW475.38 g/mol
LogP4.66
Rot. Bonds8

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide (PubChem CID 26678350) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
PubChem CID26678350
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C
InChIInChI=1S/C23H27BrN2O4/c1-15(2)30-20-10-6-17(13-21(20)29-5)7-11-23(28)26(4)14-22(27)25-19-9-8-18(24)12-16(19)3/h6-13,15H,14H2,1-5H3,(H,25,27)/b11-7+
InChIKeySMJPEJKMUMJJKD-YRNVUSSQSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 1410120
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
N-(4-bromo-2-methylphenyl)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-methylamino]acetamide
CID 31304940
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501031
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726768

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide (CID 26678350) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide?
The InChIKey is SMJPEJKMUMJJKD-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-15(2)30-20-10-6-17(13-21(20)29-5)7-11-23(28)26(4)14-22(27)25-19-9-8-18(24)12-16(19)3/h6-13,15H,14H2,1-5H3,(H,25,27)/b11-7+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide has a molecular weight of 475.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 26678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).