ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate

C15H19N3O2 — CID 139230574

IUPACethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H19N3O2/c1-2-20-14(19)9-6-10-16-15-17-11-13(18-15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H2,16,17,18)
InChIKeyZLYKQGICIOVDNF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate

ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate (PubChem CID 139230574) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate
PubChem CID139230574
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H19N3O2/c1-2-20-14(19)9-6-10-16-15-17-11-13(18-15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H2,16,17,18)
InChIKeyZLYKQGICIOVDNF-UHFFFAOYSA-N
XLogP2.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 35039348
ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propanoate
CID 20570036
methyl N-(5-phenyl-1H-imidazol-2-yl)carbamate
CID 141231545
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64578922
ethyl 4-[(2-phenylphenyl)sulfonylamino]butanoate
CID 134061973
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
CID 116880424
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 3-anilinopropanoate
CID 10910393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate (CID 139230574) is ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate is CCOC(=O)CCCNc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate?
The InChIKey is ZLYKQGICIOVDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-14(19)9-6-10-16-15-17-11-13(18-15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate?
ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate has a molecular weight of 273.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate is sourced from PubChem (CID 139230574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).