(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide

C19H19BrClNO3 — CID 34866601

IUPAC(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2Br)cc(Cl)c1OC
InChIInChI=1S/C19H19BrClNO3/c1-22(12-14-6-4-5-7-15(14)20)18(23)9-8-13-10-16(21)19(25-3)17(11-13)24-2/h4-11H,12H2,1-3H3/b9-8+
InChIKeyKFGTUOATWSDHKU-CMDGGOBGSA-N
MW424.72 g/mol
LogP4.79
Rot. Bonds6

About (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 34866601) has the molecular formula C19H19BrClNO3 and a molecular weight of 424.72 g/mol. Its IUPAC name is (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID34866601
Molecular FormulaC19H19BrClNO3
Molecular Weight424.72 g/mol
Exact Mass423.02
IUPAC Name(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2Br)cc(Cl)c1OC
InChIInChI=1S/C19H19BrClNO3/c1-22(12-14-6-4-5-7-15(14)20)18(23)9-8-13-10-16(21)19(25-3)17(11-13)24-2/h4-11H,12H2,1-3H3/b9-8+
InChIKeyKFGTUOATWSDHKU-CMDGGOBGSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 30731457
(E)-N-[(2-bromophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 39995953
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 18090254
(E)-3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268813
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476025
2-(2-bromophenyl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
CID 60955784
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 34907243
(E)-3-(4-acetamidophenyl)-N-[(2-bromophenyl)methyl]-N-methylprop-2-enamide
CID 38044413
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide (CID 34866601) is (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)Cc2ccccc2Br)cc(Cl)c1OC.
What is the InChIKey of (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is KFGTUOATWSDHKU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19BrClNO3/c1-22(12-14-6-4-5-7-15(14)20)18(23)9-8-13-10-16(21)19(25-3)17(11-13)24-2/h4-11H,12H2,1-3H3/b9-8+.
What are the key properties of (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 424.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 34866601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).