1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

C26H31ClN4O3 — CID 19813191

IUPAC1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
SMILESClc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(N4CCNCC4)cc3)O2)cc1
InChIInChI=1S/C26H31ClN4O3/c27-22-3-1-21(2-4-22)9-10-26(19-30-14-11-29-20-30)33-18-25(34-26)17-32-24-7-5-23(6-8-24)31-15-12-28-13-16-31/h1-8,11,14,20,25,28H,9-10,12-13,15-19H2
InChIKeyFAAOSCAQZLIEAO-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.77
Rot. Bonds9

About 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (PubChem CID 19813191) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
PubChem CID19813191
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
SMILESClc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(N4CCNCC4)cc3)O2)cc1
InChIInChI=1S/C26H31ClN4O3/c27-22-3-1-21(2-4-22)9-10-26(19-30-14-11-29-20-30)33-18-25(34-26)17-32-24-7-5-23(6-8-24)31-15-12-28-13-16-31/h1-8,11,14,20,25,28H,9-10,12-13,15-19H2
InChIKeyFAAOSCAQZLIEAO-UHFFFAOYSA-N
XLogP3.77
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
CID 66678455
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
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
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 19813149
1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid
CID 19813108
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The IUPAC name of 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (CID 19813191) is 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.
What is the SMILES notation for 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The canonical SMILES for 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is Clc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(N4CCNCC4)cc3)O2)cc1.
What is the InChIKey of 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
The InChIKey is FAAOSCAQZLIEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c27-22-3-1-21(2-4-22)9-10-26(19-30-14-11-29-20-30)33-18-25(34-26)17-32-24-7-5-23(6-8-24)31-15-12-28-13-16-31/h1-8,11,14,20,25,28H,9-10,12-13,15-19H2.
What are the key properties of 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine has a molecular weight of 483.01 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is sourced from PubChem (CID 19813191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).