N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide

C27H31N3O2 — CID 68645761

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
SMILESCN(C)Cc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C27H31N3O2/c1-27(2,3)22-13-8-9-15-24(22)32-26-23(14-10-18-28-26)29-25(31)17-16-20-11-6-7-12-21(20)19-30(4)5/h6-18H,19H2,1-5H3,(H,29,31)
InChIKeyMMOYCARPKXGVGI-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.88
Rot. Bonds7

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide (PubChem CID 68645761) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
PubChem CID68645761
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
SMILESCN(C)Cc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C27H31N3O2/c1-27(2,3)22-13-8-9-15-24(22)32-26-23(14-10-18-28-26)29-25(31)17-16-20-11-6-7-12-21(20)19-30(4)5/h6-18H,19H2,1-5H3,(H,29,31)
InChIKeyMMOYCARPKXGVGI-UHFFFAOYSA-N
XLogP5.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.88
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-methoxyphenyl)prop-2-enamide
CID 67026943
(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
CID 68645348
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
CID 68528415
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
[2-(2-tert-butylphenoxy)-3-pyridinyl]methanol
CID 61255865
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea
CID 68531834

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide (CID 68645761) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide is CN(C)Cc1ccccc1C=CC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide?
The InChIKey is MMOYCARPKXGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-27(2,3)22-13-8-9-15-24(22)32-26-23(14-10-18-28-26)29-25(31)17-16-20-11-6-7-12-21(20)19-30(4)5/h6-18H,19H2,1-5H3,(H,29,31).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide has a molecular weight of 429.56 g/mol, XLogP of 5.88, 7 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-[(dimethylamino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).