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

C16H21N3O2 — CID 114706337

IUPACethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cncc1C(N)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-19-12-18-11-14(19)16(17)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,2,6,9-10,17H2,1H3
InChIKeyLUNDAUIMAUPCFM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.27
Rot. Bonds7

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

ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate (PubChem CID 114706337) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
PubChem CID114706337
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cncc1C(N)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-19-12-18-11-14(19)16(17)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,2,6,9-10,17H2,1H3
InChIKeyLUNDAUIMAUPCFM-UHFFFAOYSA-N
XLogP2.27
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
CID 174382996
N-[2-[5-[amino(phenyl)methyl]imidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 114705602
2-[5-[amino(phenyl)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 114707087
[3-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-4-yl]-phenylmethanamine
CID 106040980
[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine
CID 114707566
phenyl-[3-(2-thiophen-3-ylethyl)imidazol-4-yl]methanamine
CID 114705145
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
ethyl 4-(5-piperidin-2-ylimidazol-1-yl)butanoate
CID 114706340
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
CID 11033134
ethyl 2-anilino-2-(3-propylimidazol-4-yl)acetate
CID 66130621
[3-(5-methylimidazol-1-yl)-1-phenylpropyl] carbamate
CID 174613982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate (CID 114706337) is ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate is CCOC(=O)CCCn1cncc1C(N)c1ccccc1.
What is the InChIKey of ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate?
The InChIKey is LUNDAUIMAUPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-21-15(20)9-6-10-19-12-18-11-14(19)16(17)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,2,6,9-10,17H2,1H3.
What are the key properties of ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate?
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate is sourced from PubChem (CID 114706337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).