2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide

C26H24N4O4 — CID 69130272

IUPAC2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(C)C(=O)C(=Cc1cccnc1)c1ccc(Oc2ccc(C=CC(=O)NC(N)=O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-30(2)25(32)23(16-19-4-3-15-28-17-19)20-8-12-22(13-9-20)34-21-10-5-18(6-11-21)7-14-24(31)29-26(27)33/h3-17H,1-2H3,(H3,27,29,31,33)
InChIKeyLJEDINLIDYSUIO-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide

2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide (PubChem CID 69130272) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide
PubChem CID69130272
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(C)C(=O)C(=Cc1cccnc1)c1ccc(Oc2ccc(C=CC(=O)NC(N)=O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-30(2)25(32)23(16-19-4-3-15-28-17-19)20-8-12-22(13-9-20)34-21-10-5-18(6-11-21)7-14-24(31)29-26(27)33/h3-17H,1-2H3,(H3,27,29,31,33)
InChIKeyLJEDINLIDYSUIO-UHFFFAOYSA-N
XLogP3.71
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[(E)-3-(dimethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]phenoxy]phenyl]methyl]propanediamide
CID 10217110
(Z)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-3-pyridin-3-ylprop-2-enamide
CID 143305148
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
(E)-2-[4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]phenyl]-3-pyridin-3-ylprop-2-enal
CID 89275370
(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 166194144
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 87641139
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
(E)-N,N-diethyl-2-methyl-3-(4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 13392589
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide (CID 69130272) is 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide is CN(C)C(=O)C(=Cc1cccnc1)c1ccc(Oc2ccc(C=CC(=O)NC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide?
The InChIKey is LJEDINLIDYSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-30(2)25(32)23(16-19-4-3-15-28-17-19)20-8-12-22(13-9-20)34-21-10-5-18(6-11-21)7-14-24(31)29-26(27)33/h3-17H,1-2H3,(H3,27,29,31,33).
What are the key properties of 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide?
2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(carbamoylamino)-3-oxoprop-1-enyl]phenoxy]phenyl]-N,N-dimethyl-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 69130272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).