methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate

C24H27N3O2 — CID 122186651

IUPACmethyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2(c3ncc(-c4ccc(C)cc4)[nH]3)CCCC2)cc1
InChIInChI=1S/C24H27N3O2/c1-17-5-9-19(10-6-17)21-16-25-23(27-21)24(13-3-4-14-24)26-15-18-7-11-20(12-8-18)22(28)29-2/h5-12,16,26H,3-4,13-15H2,1-2H3,(H,25,27)
InChIKeyVSYDVKPQRZZGIU-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate

methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate (PubChem CID 122186651) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
PubChem CID122186651
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Namemethyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2(c3ncc(-c4ccc(C)cc4)[nH]3)CCCC2)cc1
InChIInChI=1S/C24H27N3O2/c1-17-5-9-19(10-6-17)21-16-25-23(27-21)24(13-3-4-14-24)26-15-18-7-11-20(12-8-18)22(28)29-2/h5-12,16,26H,3-4,13-15H2,1-2H3,(H,25,27)
InChIKeyVSYDVKPQRZZGIU-UHFFFAOYSA-N
XLogP4.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate (CID 122186651) is methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC2(c3ncc(-c4ccc(C)cc4)[nH]3)CCCC2)cc1.
What is the InChIKey of methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate?
The InChIKey is VSYDVKPQRZZGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-5-9-19(10-6-17)21-16-25-23(27-21)24(13-3-4-14-24)26-15-18-7-11-20(12-8-18)22(28)29-2/h5-12,16,26H,3-4,13-15H2,1-2H3,(H,25,27).
What are the key properties of methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate?
methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate is sourced from PubChem (CID 122186651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).