propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate

C18H18N2O3 — CID 3102816

IUPACpropan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate
SMILESCC(C)OC(=O)C(=Cc1ccncc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-13(2)23-18(22)16(12-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)
InChIKeyXJECLPGWIXLHCJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.80
Rot. Bonds5

About propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate

propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate (PubChem CID 3102816) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate
PubChem CID3102816
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namepropan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate
SMILESCC(C)OC(=O)C(=Cc1ccncc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-13(2)23-18(22)16(12-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)
InChIKeyXJECLPGWIXLHCJ-UHFFFAOYSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.80
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-[(Z)-3-anilino-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831494
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
CID 4652414
N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6531421
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
prop-2-enyl 2-benzamido-3-(4-hydroxyphenyl)prop-2-enoate
CID 2836676

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate (CID 3102816) is propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate is CC(C)OC(=O)C(=Cc1ccncc1)NC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate?
The InChIKey is XJECLPGWIXLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(2)23-18(22)16(12-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate?
propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 3102816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).