N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide

C23H26ClN3O3 — CID 178099478

IUPACN-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)c1ccc(-c2cccc(N3CCC(=O)NC3=O)c2Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-3-6-21(29)26(14-4-2)17-11-9-16(10-12-17)18-7-5-8-19(22(18)24)27-15-13-20(28)25-23(27)30/h5,7-12H,3-4,6,13-15H2,1-2H3,(H,25,28,30)
InChIKeyRGMCOPDHWJESEP-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.00
Rot. Bonds7

About N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide

N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide (PubChem CID 178099478) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide.

Molecular Properties

Compound NameN-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide
PubChem CID178099478
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)c1ccc(-c2cccc(N3CCC(=O)NC3=O)c2Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-3-6-21(29)26(14-4-2)17-11-9-16(10-12-17)18-7-5-8-19(22(18)24)27-15-13-20(28)25-23(27)30/h5,7-12H,3-4,6,13-15H2,1-2H3,(H,25,28,30)
InChIKeyRGMCOPDHWJESEP-UHFFFAOYSA-N
XLogP5.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-3-[4-(2,2-dimethyl-6-oxopiperidin-1-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098837
1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098836
1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178099021
1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178099108
1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178099066
1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098987
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
ethane;1-(8-propylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 163252856
1-(1-ethylisoquinolin-5-yl)-1,3-diazinane-2,4-dione
CID 176559772
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
N-benzyl-N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)acetamide
CID 167972136
1-[2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-diazinane-2,4-dione
CID 28685320

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide?
The IUPAC name of N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide (CID 178099478) is N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide.
What is the SMILES notation for N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide?
The canonical SMILES for N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide is CCCC(=O)N(CCC)c1ccc(-c2cccc(N3CCC(=O)NC3=O)c2Cl)cc1.
What is the InChIKey of N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide?
The InChIKey is RGMCOPDHWJESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-6-21(29)26(14-4-2)17-11-9-16(10-12-17)18-7-5-8-19(22(18)24)27-15-13-20(28)25-23(27)30/h5,7-12H,3-4,6,13-15H2,1-2H3,(H,25,28,30).
What are the key properties of N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide?
N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide has a molecular weight of 427.93 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide is sourced from PubChem (CID 178099478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).