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

C19H20Cl2N4O4 — CID 41135725

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-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)N[C@@H](C)c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C19H20Cl2N4O4/c1-4-8-23-17(27)24(9-5-2)19(29)25(18(23)28)11-16(26)22-12(3)14-7-6-13(20)10-15(14)21/h4-7,10,12H,1-2,8-9,11H2,3H3,(H,22,26)/t12-/m0/s1
InChIKeyKTHUMZJSGALBOM-LBPRGKRZSA-N
MW439.30 g/mol
LogP1.73
Rot. Bonds8

About 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

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 (PubChem CID 41135725) has the molecular formula C19H20Cl2N4O4 and a molecular weight of 439.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID41135725
Molecular FormulaC19H20Cl2N4O4
Molecular Weight439.30 g/mol
Exact Mass438.09
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-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)N[C@@H](C)c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C19H20Cl2N4O4/c1-4-8-23-17(27)24(9-5-2)19(29)25(18(23)28)11-16(26)22-12(3)14-7-6-13(20)10-15(14)21/h4-7,10,12H,1-2,8-9,11H2,3H3,(H,22,26)/t12-/m0/s1
InChIKeyKTHUMZJSGALBOM-LBPRGKRZSA-N
XLogP1.73
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 51.73
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-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 7887038
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652564
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175104
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 92509539
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757106
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784646
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 11919459
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669599
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 30725870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 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?
The InChIKey is KTHUMZJSGALBOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4/c1-4-8-23-17(27)24(9-5-2)19(29)25(18(23)28)11-16(26)22-12(3)14-7-6-13(20)10-15(14)21/h4-7,10,12H,1-2,8-9,11H2,3H3,(H,22,26)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.30 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41135725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).