N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C18H19ClN4O4 — CID 7886969

IUPACN-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H19ClN4O4/c1-3-9-21-16(25)22(10-4-2)18(27)23(17(21)26)12-15(24)20-11-13-5-7-14(19)8-6-13/h3-8H,1-2,9-12H2,(H,20,24)
InChIKeyDNRWKRUXKRRGBY-UHFFFAOYSA-N
MW390.83 g/mol
LogP0.51
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 7886969) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID7886969
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H19ClN4O4/c1-3-9-21-16(25)22(10-4-2)18(27)23(17(21)26)12-15(24)20-11-13-5-7-14(19)8-6-13/h3-8H,1-2,9-12H2,(H,20,24)
InChIKeyDNRWKRUXKRRGBY-UHFFFAOYSA-N
XLogP0.51
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 7887005
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 50802507
N-[(4-chlorophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78908309
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 134001517
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 41135725
N-[(4-chlorophenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502441
N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717260
5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50763075
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301391
N-pentyl-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 78815070
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686501
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3346299

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 7886969) is N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is DNRWKRUXKRRGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-3-9-21-16(25)22(10-4-2)18(27)23(17(21)26)12-15(24)20-11-13-5-7-14(19)8-6-13/h3-8H,1-2,9-12H2,(H,20,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 390.83 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 7886969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).