(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide

C22H24Br2N2O2 — CID 40864691

IUPAC(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1
InChIInChI=1S/C22H24Br2N2O2/c1-15-5-3-4-12-26(15)19-9-7-18(8-10-19)25-21(27)11-6-16-13-17(23)14-20(24)22(16)28-2/h6-11,13-15H,3-5,12H2,1-2H3,(H,25,27)/b11-6+/t15-/m1/s1
InChIKeyZFPMNDSLOCGBHV-KDHUCADRSA-N
MW508.25 g/mol
LogP6.25
Rot. Bonds5

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 40864691) has the molecular formula C22H24Br2N2O2 and a molecular weight of 508.25 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
PubChem CID40864691
Molecular FormulaC22H24Br2N2O2
Molecular Weight508.25 g/mol
Exact Mass506.02
IUPAC Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1
InChIInChI=1S/C22H24Br2N2O2/c1-15-5-3-4-12-26(15)19-9-7-18(8-10-19)25-21(27)11-6-16-13-17(23)14-20(24)22(16)28-2/h6-11,13-15H,3-5,12H2,1-2H3,(H,25,27)/b11-6+/t15-/m1/s1
InChIKeyZFPMNDSLOCGBHV-KDHUCADRSA-N
XLogP6.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.25
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-methoxy-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]benzamide
CID 40864687
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(2-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 17111995
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 3944029
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 4008558
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide (CID 40864691) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCC[C@H]2C)cc1.
What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is ZFPMNDSLOCGBHV-KDHUCADRSA-N. The full InChI is InChI=1S/C22H24Br2N2O2/c1-15-5-3-4-12-26(15)19-9-7-18(8-10-19)25-21(27)11-6-16-13-17(23)14-20(24)22(16)28-2/h6-11,13-15H,3-5,12H2,1-2H3,(H,25,27)/b11-6+/t15-/m1/s1.
What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 508.25 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 40864691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).