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

C19H21ClN4O4 — CID 7887038

IUPACN-[(1R)-1-(2-chlorophenyl)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)c2ccccc2Cl)c1=O
InChIInChI=1S/C19H21ClN4O4/c1-4-10-22-17(26)23(11-5-2)19(28)24(18(22)27)12-16(25)21-13(3)14-8-6-7-9-15(14)20/h4-9,13H,1-2,10-12H2,3H3,(H,21,25)/t13-/m1/s1
InChIKeyJFUUMQHIEFVHDK-CYBMUJFWSA-N
MW404.85 g/mol
LogP1.07
Rot. Bonds8

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

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 7887038) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID7887038
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC NameN-[(1R)-1-(2-chlorophenyl)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)c2ccccc2Cl)c1=O
InChIInChI=1S/C19H21ClN4O4/c1-4-10-22-17(26)23(11-5-2)19(28)24(18(22)27)12-16(25)21-13(3)14-8-6-7-9-15(14)20/h4-9,13H,1-2,10-12H2,3H3,(H,21,25)/t13-/m1/s1
InChIKeyJFUUMQHIEFVHDK-CYBMUJFWSA-N
XLogP1.07
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.07
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

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CID 41135725
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 42980564
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407567
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 8956251
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
2-[[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772390
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81378925
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of 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) is N-[(1R)-1-(2-chlorophenyl)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-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)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)c2ccccc2Cl)c1=O.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is JFUUMQHIEFVHDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-4-10-22-17(26)23(11-5-2)19(28)24(18(22)27)12-16(25)21-13(3)14-8-6-7-9-15(14)20/h4-9,13H,1-2,10-12H2,3H3,(H,21,25)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 404.85 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 7887038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).