N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C23H21N3O5 — CID 1019093

IUPACN-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
InChIInChI=1S/C23H21N3O5/c1-3-12-26-22(29)19(21(28)25-23(26)30)13-16-6-10-18(11-7-16)31-14-20(27)24-17-8-4-15(2)5-9-17/h3-11,13H,1,12,14H2,2H3,(H,24,27)(H,25,28,30)/b19-13-
InChIKeyNFQKVQHZKLUCOB-UYRXBGFRSA-N
MW419.44 g/mol
LogP2.66
Rot. Bonds7

About N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 1019093) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID1019093
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
InChIInChI=1S/C23H21N3O5/c1-3-12-26-22(29)19(21(28)25-23(26)30)13-16-6-10-18(11-7-16)31-14-20(27)24-17-8-4-15(2)5-9-17/h3-11,13H,1,12,14H2,2H3,(H,24,27)(H,25,28,30)/b19-13-
InChIKeyNFQKVQHZKLUCOB-UYRXBGFRSA-N
XLogP2.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 1019093) is N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O.
What is the InChIKey of N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is NFQKVQHZKLUCOB-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-12-26-22(29)19(21(28)25-23(26)30)13-16-6-10-18(11-7-16)31-14-20(27)24-17-8-4-15(2)5-9-17/h3-11,13H,1,12,14H2,2H3,(H,24,27)(H,25,28,30)/b19-13-.
What are the key properties of N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 1019093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).