(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide

C21H23BrN2O2 — CID 1189198

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C21H23BrN2O2/c1-26-20-11-5-16(15-19(20)22)6-12-21(25)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-12,15H,2-4,13-14H2,1H3,(H,23,25)/b12-6+
InChIKeyLKBDLYJYWRIFNT-WUXMJOGZSA-N
MW415.33 g/mol
LogP5.10
Rot. Bonds5

About (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 1189198) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID1189198
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C21H23BrN2O2/c1-26-20-11-5-16(15-19(20)22)6-12-21(25)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-12,15H,2-4,13-14H2,1H3,(H,23,25)/b12-6+
InChIKeyLKBDLYJYWRIFNT-WUXMJOGZSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 1183447
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 78791975
(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7582196
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-3-(4-ethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 38691544
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 4108071
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200387
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 1189198) is (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is LKBDLYJYWRIFNT-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-26-20-11-5-16(15-19(20)22)6-12-21(25)23-17-7-9-18(10-8-17)24-13-3-2-4-14-24/h5-12,15H,2-4,13-14H2,1H3,(H,23,25)/b12-6+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 415.33 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1189198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).