(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide

C20H22N2O2 — CID 100699545

IUPAC(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](c1cccnc1)C1CCOCC1
InChIInChI=1S/C20H22N2O2/c23-19(9-8-16-5-2-1-3-6-16)22-20(17-10-13-24-14-11-17)18-7-4-12-21-15-18/h1-9,12,15,17,20H,10-11,13-14H2,(H,22,23)/b9-8+/t20-/m0/s1
InChIKeyKVXNLHYKDPBWMC-IBDYFIJFSA-N
MW322.41 g/mol
LogP3.38
Rot. Bonds5

About (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide

(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 100699545) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide
PubChem CID100699545
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](c1cccnc1)C1CCOCC1
InChIInChI=1S/C20H22N2O2/c23-19(9-8-16-5-2-1-3-6-16)22-20(17-10-13-24-14-11-17)18-7-4-12-21-15-18/h1-9,12,15,17,20H,10-11,13-14H2,(H,22,23)/b9-8+/t20-/m0/s1
InChIKeyKVXNLHYKDPBWMC-IBDYFIJFSA-N
XLogP3.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629797
2-benzylsulfanyl-N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 100699932
2-benzylsulfanyl-N-[oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 91629752
N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 100699381
1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
CID 91629831
(E)-N-[(R)-cyclopropyl(phenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 31514981
N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 100701151
(E)-2-(4-methylphenyl)-N-[oxan-4-yl(pyridin-3-yl)methyl]ethenesulfonamide
CID 117055063
1-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 91629784
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(E)-N-(1-cyclopentyl-2-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 86899439
N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 91629823

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide (CID 100699545) is (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N[C@H](c1cccnc1)C1CCOCC1.
What is the InChIKey of (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is KVXNLHYKDPBWMC-IBDYFIJFSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19(9-8-16-5-2-1-3-6-16)22-20(17-10-13-24-14-11-17)18-7-4-12-21-15-18/h1-9,12,15,17,20H,10-11,13-14H2,(H,22,23)/b9-8+/t20-/m0/s1.
What are the key properties of (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide?
(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 322.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 100699545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).