(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate

C19H19N3O2 — CID 56837881

IUPAC(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(CCn2ccnc2)c2ccccc2)cc1
InChIInChI=1S/C19H19N3O2/c20-17-8-6-16(7-9-17)19(23)24-18(15-4-2-1-3-5-15)10-12-22-13-11-21-14-22/h1-9,11,13-14,18H,10,12,20H2
InChIKeyVXAGPKWZGVVELI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.45
Rot. Bonds6

About (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate

(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate (PubChem CID 56837881) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate.

Molecular Properties

Compound Name(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate
PubChem CID56837881
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(CCn2ccnc2)c2ccccc2)cc1
InChIInChI=1S/C19H19N3O2/c20-17-8-6-16(7-9-17)19(23)24-18(15-4-2-1-3-5-15)10-12-22-13-11-21-14-22/h1-9,11,13-14,18H,10,12,20H2
InChIKeyVXAGPKWZGVVELI-UHFFFAOYSA-N
XLogP3.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
1-[3-(4-bromophenyl)-3-phenoxypropyl]imidazole
CID 59331953
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
4-imidazol-1-yl-N-(3-imidazol-1-yl-1-phenylpropyl)benzamide
CID 74240597
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
1-[3-(2,4-dichlorophenoxy)-3-phenylpropyl]imidazole
CID 3012220
(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447
N-(2-amino-2-phenylethyl)-3-imidazol-1-ylpropanamide;dihydrochloride
CID 119527702
4-amino-N-(2-imidazol-1-ylethyl)-4-phenylbutanamide
CID 63323955
1-phenylhexyl benzoate
CID 57263824
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426

Frequently Asked Questions

What is the IUPAC name of (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate?
The IUPAC name of (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate (CID 56837881) is (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate.
What is the SMILES notation for (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate?
The canonical SMILES for (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate is Nc1ccc(C(=O)OC(CCn2ccnc2)c2ccccc2)cc1.
What is the InChIKey of (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate?
The InChIKey is VXAGPKWZGVVELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-17-8-6-16(7-9-17)19(23)24-18(15-4-2-1-3-5-15)10-12-22-13-11-21-14-22/h1-9,11,13-14,18H,10,12,20H2.
What are the key properties of (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate?
(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate has a molecular weight of 321.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate is sourced from PubChem (CID 56837881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).