(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C21H23BrClN3O2 — CID 17111950

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C21H23BrClN3O2/c1-25-9-11-26(12-10-25)19-6-5-17(14-18(19)23)24-21(27)8-3-15-13-16(22)4-7-20(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)/b8-3+
InChIKeyLSGVTIMXYGNLSS-FPYGCLRLSA-N
MW464.79 g/mol
LogP4.51
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 17111950) has the molecular formula C21H23BrClN3O2 and a molecular weight of 464.79 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID17111950
Molecular FormulaC21H23BrClN3O2
Molecular Weight464.79 g/mol
Exact Mass463.07
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C21H23BrClN3O2/c1-25-9-11-26(12-10-25)19-6-5-17(14-18(19)23)24-21(27)8-3-15-13-16(22)4-7-20(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)/b8-3+
InChIKeyLSGVTIMXYGNLSS-FPYGCLRLSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727185
3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 5169661
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 17111950) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is LSGVTIMXYGNLSS-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H23BrClN3O2/c1-25-9-11-26(12-10-25)19-6-5-17(14-18(19)23)24-21(27)8-3-15-13-16(22)4-7-20(15)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)/b8-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 464.79 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17111950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).