N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride

C24H27Cl2N3O4 — CID 18648510

IUPACN-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1.Cl
InChIInChI=1S/C24H26ClN3O4.ClH/c1-18(29)27-21-3-2-4-22(13-21)30-14-23-15-31-24(32-23,16-28-12-11-26-17-28)10-9-19-5-7-20(25)8-6-19;/h2-8,11-13,17,23H,9-10,14-16H2,1H3,(H,27,29);1H/t23-,24+;/m1./s1
InChIKeyCHMKSOLHLJTBHN-ITNPDYSASA-N
MW492.40 g/mol
LogP4.74
Rot. Bonds9

About N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride

N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride (PubChem CID 18648510) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride
PubChem CID18648510
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC NameN-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1.Cl
InChIInChI=1S/C24H26ClN3O4.ClH/c1-18(29)27-21-3-2-4-22(13-21)30-14-23-15-31-24(32-23,16-28-12-11-26-17-28)10-9-19-5-7-20(25)8-6-19;/h2-8,11-13,17,23H,9-10,14-16H2,1H3,(H,27,29);1H/t23-,24+;/m1./s1
InChIKeyCHMKSOLHLJTBHN-ITNPDYSASA-N
XLogP4.74
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66679073
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
CID 66678455
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826
ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate
CID 18648528
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride (CID 18648510) is N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride is CC(=O)Nc1cccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1.Cl.
What is the InChIKey of N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride?
The InChIKey is CHMKSOLHLJTBHN-ITNPDYSASA-N. The full InChI is InChI=1S/C24H26ClN3O4.ClH/c1-18(29)27-21-3-2-4-22(13-21)30-14-23-15-31-24(32-23,16-28-12-11-26-17-28)10-9-19-5-7-20(25)8-6-19;/h2-8,11-13,17,23H,9-10,14-16H2,1H3,(H,27,29);1H/t23-,24+;/m1./s1.
What are the key properties of N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride?
N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride has a molecular weight of 492.40 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 18648510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).