4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline

C25H31N3O4 — CID 54082862

IUPAC4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
SMILESCOc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3c(C)cc(N)cc3C)O2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-12-21(26)13-19(2)24(18)30-14-23-15-31-25(32-23,16-28-11-10-27-17-28)9-8-20-4-6-22(29-3)7-5-20/h4-7,10-13,17,23H,8-9,14-16,26H2,1-3H3/t23-,25-/m1/s1
InChIKeyMOIOATVJMBZPET-ILBGXUMGSA-N
MW437.54 g/mol
LogP3.91
Rot. Bonds9

About 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline

4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline (PubChem CID 54082862) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
PubChem CID54082862
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
SMILESCOc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3c(C)cc(N)cc3C)O2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-12-21(26)13-19(2)24(18)30-14-23-15-31-25(32-23,16-28-11-10-27-17-28)9-8-20-4-6-22(29-3)7-5-20/h4-7,10-13,17,23H,8-9,14-16,26H2,1-3H3/t23-,25-/m1/s1
InChIKeyMOIOATVJMBZPET-ILBGXUMGSA-N
XLogP3.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
CID 19813073
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-[(3-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508063
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline?
The IUPAC name of 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline (CID 54082862) is 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline.
What is the SMILES notation for 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline?
The canonical SMILES for 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline is COc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3c(C)cc(N)cc3C)O2)cc1.
What is the InChIKey of 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline?
The InChIKey is MOIOATVJMBZPET-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18-12-21(26)13-19(2)24(18)30-14-23-15-31-25(32-23,16-28-11-10-27-17-28)9-8-20-4-6-22(29-3)7-5-20/h4-7,10-13,17,23H,8-9,14-16,26H2,1-3H3/t23-,25-/m1/s1.
What are the key properties of 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline?
4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline has a molecular weight of 437.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline is sourced from PubChem (CID 54082862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).