(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide

C24H23BrN2O2 — CID 68645348

IUPAC(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C24H23BrN2O2/c1-24(2,3)19-10-4-5-12-21(19)29-23-20(11-7-15-26-23)27-22(28)14-13-17-8-6-9-18(25)16-17/h4-16H,1-3H3,(H,27,28)/b14-13+
InChIKeyQXTSCVYPFRKYNS-BUHFOSPRSA-N
MW451.36 g/mol
LogP6.59
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 68645348) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
PubChem CID68645348
Molecular FormulaC24H23BrN2O2
Molecular Weight451.36 g/mol
Exact Mass450.09
IUPAC Name(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C24H23BrN2O2/c1-24(2,3)19-10-4-5-12-21(19)29-23-20(11-7-15-26-23)27-22(28)14-13-17-8-6-9-18(25)16-17/h4-16H,1-3H3,(H,27,28)/b14-13+
InChIKeyQXTSCVYPFRKYNS-BUHFOSPRSA-N
XLogP6.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 56.59
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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 67026943
N-[2-(3-tert-butylphenoxy)-3-pyridinyl]-3-phenylprop-2-enamide
CID 67026955
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
CID 68645761
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
(E)-3-(3-aminophenyl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 39403849
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
1-(4-bromo-2-fluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 68531968
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide (CID 68645348) is (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide?
The InChIKey is QXTSCVYPFRKYNS-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-24(2,3)19-10-4-5-12-21(19)29-23-20(11-7-15-26-23)27-22(28)14-13-17-8-6-9-18(25)16-17/h4-16H,1-3H3,(H,27,28)/b14-13+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 451.36 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68645348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).