ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate

C15H17N3O3 — CID 110697987

IUPACethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)11-3-5-12(6-4-11)18-14(19)8-7-13-9-16-10-17-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYYCIFQCRJVSQBN-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.16
Rot. Bonds6

About ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate

ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate (PubChem CID 110697987) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
PubChem CID110697987
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)11-3-5-12(6-4-11)18-14(19)8-7-13-9-16-10-17-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYYCIFQCRJVSQBN-UHFFFAOYSA-N
XLogP2.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110697927
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate (CID 110697987) is ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1.
What is the InChIKey of ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate?
The InChIKey is YYCIFQCRJVSQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-21-15(20)11-3-5-12(6-4-11)18-14(19)8-7-13-9-16-10-17-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate?
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate is sourced from PubChem (CID 110697987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).