N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

C24H25Cl2N3O4 — CID 4607456

IUPACN-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C24H25Cl2N3O4/c1-15(31)27-11-16-2-8-19(9-3-16)24-32-20(12-29-14-28-22(25)23(29)26)10-21(33-24)18-6-4-17(13-30)5-7-18/h2-9,14,20-21,24,30H,10-13H2,1H3,(H,27,31)
InChIKeyRMPKQXLNFCJPQB-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.56
Rot. Bonds7

About N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 4607456) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
PubChem CID4607456
Molecular FormulaC24H25Cl2N3O4
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC NameN-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C24H25Cl2N3O4/c1-15(31)27-11-16-2-8-19(9-3-16)24-32-20(12-29-14-28-22(25)23(29)26)10-21(33-24)18-6-4-17(13-30)5-7-18/h2-9,14,20-21,24,30H,10-13H2,1H3,(H,27,31)
InChIKeyRMPKQXLNFCJPQB-UHFFFAOYSA-N
XLogP4.56
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4122644
N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4149379
prop-2-enyl N-[[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6695345
methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 4152266
2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6700851
ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5177151
N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6673785
N-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 6700888
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6698762
N-[[4-[(4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6679602
N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
CID 3952198
N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 6677424

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 4607456) is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The InChIKey is RMPKQXLNFCJPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4/c1-15(31)27-11-16-2-8-19(9-3-16)24-32-20(12-29-14-28-22(25)23(29)26)10-21(33-24)18-6-4-17(13-30)5-7-18/h2-9,14,20-21,24,30H,10-13H2,1H3,(H,27,31).
What are the key properties of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 490.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 4607456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).