1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C16H18ClN5O2 — CID 44565243

IUPAC1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILES[N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18ClN5O2/c17-14-3-1-13(2-4-14)5-6-16(11-22-8-7-19-12-22)23-10-15(24-16)9-20-21-18/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyVVJJZRJYRNMJDR-HZPDHXFCSA-N
MW347.81 g/mol
LogP3.59
Rot. Bonds7

About 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565243) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565243
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILES[N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18ClN5O2/c17-14-3-1-13(2-4-14)5-6-16(11-22-8-7-19-12-22)23-10-15(24-16)9-20-21-18/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyVVJJZRJYRNMJDR-HZPDHXFCSA-N
XLogP3.59
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Oxpoconazole
CID 11348992
Parconazole
CID 3047814
1-(((2R,4R)-2-(4-chlorophenethyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-imidazole hydrochloride
CID 11624321
1-Azolyl-4-phenyl-2-butanone, 49a
CID 12816469
1-[[2-(2-Phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25143347
Imidazole-dioxolane, 16
CID 42636947
2-(2-(4-chlorophenyl)ethyl)-2-((1H-imidazol-1-yl)methyl)-1,3-dioxolane
CID 11500273
Imidazole-dioxolane, 12
CID 13104875
Imidazole-dioxolane, 3
CID 25142936
Imidazole-dioxolane, 31
CID 25143211
Imidazole-dioxolane, 32
CID 25143217
Imidazole-dioxolane, 13
CID 25143343

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565243) is 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is [N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is VVJJZRJYRNMJDR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-14-3-1-13(2-4-14)5-6-16(11-22-8-7-19-12-22)23-10-15(24-16)9-20-21-18/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 347.81 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-4-(azidomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).