N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide

C18H20N4O4 — CID 2033763

IUPACN-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide
SMILESC=CCN1C(=O)NC(=O)[C@@H](C(=C)Nc2ccccc2NC(=O)CC)C1=O
InChIInChI=1S/C18H20N4O4/c1-4-10-22-17(25)15(16(24)21-18(22)26)11(3)19-12-8-6-7-9-13(12)20-14(23)5-2/h4,6-9,15,19H,1,3,5,10H2,2H3,(H,20,23)(H,21,24,26)/t15-/m1/s1
InChIKeyXCIAQGUROKGCRE-OAHLLOKOSA-N
MW356.38 g/mol
LogP1.84
Rot. Bonds7

About N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide

N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide (PubChem CID 2033763) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide
PubChem CID2033763
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide
SMILESC=CCN1C(=O)NC(=O)[C@@H](C(=C)Nc2ccccc2NC(=O)CC)C1=O
InChIInChI=1S/C18H20N4O4/c1-4-10-22-17(25)15(16(24)21-18(22)26)11(3)19-12-8-6-7-9-13(12)20-14(23)5-2/h4,6-9,15,19H,1,3,5,10H2,2H3,(H,20,23)(H,21,24,26)/t15-/m1/s1
InChIKeyXCIAQGUROKGCRE-OAHLLOKOSA-N
XLogP1.84
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidophenyl)propanamide
CID 885895
N-(2-methylsulfanylphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807482
5-(4-fluorophenyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 112599479
N-(2-methylphenyl)-2-[(2R)-3-oxo-1-prop-2-enyl-2,4-dihydroquinoxalin-2-yl]acetamide
CID 25393557
2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 74925637
N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 32828438
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
2-[2-(4-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-ethylphenyl)acetamide
CID 3290366
N-(2-pyrrol-1-ylphenyl)propanamide
CID 4048340
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
CID 835051
2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-[2-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl]acetamide
CID 1183778
2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide
CID 171347082

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide?
The IUPAC name of N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide (CID 2033763) is N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide.
What is the SMILES notation for N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide?
The canonical SMILES for N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide is C=CCN1C(=O)NC(=O)[C@@H](C(=C)Nc2ccccc2NC(=O)CC)C1=O.
What is the InChIKey of N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide?
The InChIKey is XCIAQGUROKGCRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-10-22-17(25)15(16(24)21-18(22)26)11(3)19-12-8-6-7-9-13(12)20-14(23)5-2/h4,6-9,15,19H,1,3,5,10H2,2H3,(H,20,23)(H,21,24,26)/t15-/m1/s1.
What are the key properties of N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide?
N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide has a molecular weight of 356.38 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide is sourced from PubChem (CID 2033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).