(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H25N3O3 — CID 55900521

IUPAC(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N(Cc2cccnc2)CC2CCCO2)cc1
InChIInChI=1S/C22H25N3O3/c1-17(26)24-20-9-6-18(7-10-20)8-11-22(27)25(16-21-5-3-13-28-21)15-19-4-2-12-23-14-19/h2,4,6-12,14,21H,3,5,13,15-16H2,1H3,(H,24,26)/b11-8+
InChIKeyFNCUZUIKSMUICM-DHZHZOJOSA-N
MW379.46 g/mol
LogP3.26
Rot. Bonds7

About (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 55900521) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID55900521
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N(Cc2cccnc2)CC2CCCO2)cc1
InChIInChI=1S/C22H25N3O3/c1-17(26)24-20-9-6-18(7-10-20)8-11-22(27)25(16-21-5-3-13-28-21)15-19-4-2-12-23-14-19/h2,4,6-12,14,21H,3,5,13,15-16H2,1H3,(H,24,26)/b11-8+
InChIKeyFNCUZUIKSMUICM-DHZHZOJOSA-N
XLogP3.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.26
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-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52518354
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 55900521) is (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)N(Cc2cccnc2)CC2CCCO2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is FNCUZUIKSMUICM-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-17(26)24-20-9-6-18(7-10-20)8-11-22(27)25(16-21-5-3-13-28-21)15-19-4-2-12-23-14-19/h2,4,6-12,14,21H,3,5,13,15-16H2,1H3,(H,24,26)/b11-8+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).