(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

C30H34N4O3 — CID 58674473

IUPAC(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCCN1CCN(CC(=O)Cc2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C)c4)c3)ccn2)CC1
InChIInChI=1S/C30H34N4O3/c1-3-33-14-16-34(17-15-33)22-27(35)20-26-21-29(12-13-31-26)37-28-9-5-7-24(19-28)10-11-30(36)32-25-8-4-6-23(2)18-25/h4-13,18-19,21H,3,14-17,20,22H2,1-2H3,(H,32,36)/b11-10+
InChIKeySUPAXVJFROCCQV-ZHACJKMWSA-N
MW498.63 g/mol
LogP4.58
Rot. Bonds10

About (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 58674473) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID58674473
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCCN1CCN(CC(=O)Cc2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C)c4)c3)ccn2)CC1
InChIInChI=1S/C30H34N4O3/c1-3-33-14-16-34(17-15-33)22-27(35)20-26-21-29(12-13-31-26)37-28-9-5-7-24(19-28)10-11-30(36)32-25-8-4-6-23(2)18-25/h4-13,18-19,21H,3,14-17,20,22H2,1-2H3,(H,32,36)/b11-10+
InChIKeySUPAXVJFROCCQV-ZHACJKMWSA-N
XLogP4.58
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 126478080
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-iodophenyl)prop-2-enamide
CID 11584315
(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58674607
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 58674534
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
N-(4-bromophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 4169968
(E)-N-[3-(2-methylprop-2-enoxy)phenyl]-3-phenylprop-2-enamide
CID 17122405
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide
CID 68682990
4-[3-[3-(3-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 68685031

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (CID 58674473) is (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is CCN1CCN(CC(=O)Cc2cc(Oc3cccc(/C=C/C(=O)Nc4cccc(C)c4)c3)ccn2)CC1.
What is the InChIKey of (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is SUPAXVJFROCCQV-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-3-33-14-16-34(17-15-33)22-27(35)20-26-21-29(12-13-31-26)37-28-9-5-7-24(19-28)10-11-30(36)32-25-8-4-6-23(2)18-25/h4-13,18-19,21H,3,14-17,20,22H2,1-2H3,(H,32,36)/b11-10+.
What are the key properties of (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
(E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-4-pyridinyl]oxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 58674473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).