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

C25H26N2O3 — CID 67026943

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C25H26N2O3/c1-25(2,3)19-11-6-8-14-22(19)30-24-20(12-9-17-26-24)27-23(28)16-15-18-10-5-7-13-21(18)29-4/h5-17H,1-4H3,(H,27,28)
InChIKeyPCKCLNQBDMZRKV-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.83
Rot. Bonds6

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 67026943) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID67026943
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C25H26N2O3/c1-25(2,3)19-11-6-8-14-22(19)30-24-20(12-9-17-26-24)27-23(28)16-15-18-10-5-7-13-21(18)29-4/h5-17H,1-4H3,(H,27,28)
InChIKeyPCKCLNQBDMZRKV-UHFFFAOYSA-N
XLogP5.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(dimethylamino)methyl]phenyl]prop-2-enamide
CID 68645761
(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
CID 68645348
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
3-(2-methoxyphenyl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 76869548
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
3-(2-methoxyphenyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 4684839
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
CID 154797385

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 67026943) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is PCKCLNQBDMZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-25(2,3)19-11-6-8-14-22(19)30-24-20(12-9-17-26-24)27-23(28)16-15-18-10-5-7-13-21(18)29-4/h5-17H,1-4H3,(H,27,28).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 402.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67026943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).