(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide

C21H25BrN2O2 — CID 22776794

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C)c1
InChIInChI=1S/C21H25BrN2O2/c1-5-24(6-2)18-9-10-19(15(3)13-18)23-21(25)12-7-16-14-17(22)8-11-20(16)26-4/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-7+
InChIKeyBBFNHKMSEJUPJI-KPKJPENVSA-N
MW417.35 g/mol
LogP5.26
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide (PubChem CID 22776794) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide
PubChem CID22776794
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C)c1
InChIInChI=1S/C21H25BrN2O2/c1-5-24(6-2)18-9-10-19(15(3)13-18)23-21(25)12-7-16-14-17(22)8-11-20(16)26-4/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-7+
InChIKeyBBFNHKMSEJUPJI-KPKJPENVSA-N
XLogP5.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.26
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-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide
CID 17319031
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719
(E)-N-[4-(diethylamino)-2-methylphenyl]-3-phenylprop-2-enamide
CID 959463
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
(E)-N-(2-bromo-4-butylphenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 53267730
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide
CID 21167435
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19206504
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide (CID 22776794) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide is CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C)c1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide?
The InChIKey is BBFNHKMSEJUPJI-KPKJPENVSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-5-24(6-2)18-9-10-19(15(3)13-18)23-21(25)12-7-16-14-17(22)8-11-20(16)26-4/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-7+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide has a molecular weight of 417.35 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 22776794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).