methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

C24H21N3O4 — CID 42367388

IUPACmethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)19-13-18(16-26-23(29)21-9-5-6-12-25-21)14-20(15-19)27-22(28)11-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b11-10+
InChIKeyBBNPEBDOHUKCMX-ZHACJKMWSA-N
MW415.45 g/mol
LogP3.45
Rot. Bonds7

About methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (PubChem CID 42367388) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
PubChem CID42367388
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)19-13-18(16-26-23(29)21-9-5-6-12-25-21)14-20(15-19)27-22(28)11-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b11-10+
InChIKeyBBNPEBDOHUKCMX-ZHACJKMWSA-N
XLogP3.45
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (CID 42367388) is methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The InChIKey is BBNPEBDOHUKCMX-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-31-24(30)19-13-18(16-26-23(29)21-9-5-6-12-25-21)14-20(15-19)27-22(28)11-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b11-10+.
What are the key properties of methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is sourced from PubChem (CID 42367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).