methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate

C17H22ClN3O2 — CID 15356445

IUPACmethyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N)cc1
InChIInChI=1S/C17H22ClN3O2/c1-3-4-5-15-20-17(18)14(10-16(22)23-2)21(15)11-12-6-8-13(19)9-7-12/h6-9H,3-5,10-11,19H2,1-2H3
InChIKeyGTHGMQHQPVDFRV-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.23
Rot. Bonds7

About methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate

methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate (PubChem CID 15356445) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
PubChem CID15356445
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Namemethyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N)cc1
InChIInChI=1S/C17H22ClN3O2/c1-3-4-5-15-20-17(18)14(10-16(22)23-2)21(15)11-12-6-8-13(19)9-7-12/h6-9H,3-5,10-11,19H2,1-2H3
InChIKeyGTHGMQHQPVDFRV-UHFFFAOYSA-N
XLogP3.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate (CID 15356445) is methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N)cc1.
What is the InChIKey of methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The InChIKey is GTHGMQHQPVDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-4-5-15-20-17(18)14(10-16(22)23-2)21(15)11-12-6-8-13(19)9-7-12/h6-9H,3-5,10-11,19H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate has a molecular weight of 335.84 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-aminophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl]acetate is sourced from PubChem (CID 15356445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).