4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide

C22H24N2O3 — CID 12006063

IUPAC4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-17-6-3-2-4-7-17)22(26)23-15-19-8-5-13-27-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14-
InChIKeyITNMNPDVFUDVGG-ZHZULCJRSA-N
MW364.45 g/mol
LogP3.06
Rot. Bonds6

About 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 12006063) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
PubChem CID12006063
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-17-6-3-2-4-7-17)22(26)23-15-19-8-5-13-27-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14-
InChIKeyITNMNPDVFUDVGG-ZHZULCJRSA-N
XLogP3.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-methyl-N-{2-[(morpholin-4-ylacetyl)amino]ethyl}benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide (CID 12006063) is 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is ITNMNPDVFUDVGG-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-17-6-3-2-4-7-17)22(26)23-15-19-8-5-13-27-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14-.
What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 364.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 12006063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).