ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate

C18H21N3O3 — CID 136570972

IUPACethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate
SMILESC=CCC(C(=O)NCc1[nH]cnc1C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-8-14(13-9-6-5-7-10-13)17(22)19-11-15-16(21-12-20-15)18(23)24-4-2/h3,5-7,9-10,12,14H,1,4,8,11H2,2H3,(H,19,22)(H,20,21)
InChIKeyMOVSETLHDSRMNW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.56
Rot. Bonds8

About ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate

ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate (PubChem CID 136570972) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate
PubChem CID136570972
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate
SMILESC=CCC(C(=O)NCc1[nH]cnc1C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-8-14(13-9-6-5-7-10-13)17(22)19-11-15-16(21-12-20-15)18(23)24-4-2/h3,5-7,9-10,12,14H,1,4,8,11H2,2H3,(H,19,22)(H,20,21)
InChIKeyMOVSETLHDSRMNW-UHFFFAOYSA-N
XLogP2.56
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11746930
4,6-diphenylnona-1,8-dien-5-one
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CID 54360930
ethyl 3-phenylhex-5-enoate
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ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
N-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3-hydroxy-2-phenylpropanamide
CID 154832762
3-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-phenylpropanamide
CID 119718321
ethyl 4-(2-phenylpentanoylamino)butanoate
CID 78785454

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate (CID 136570972) is ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate is C=CCC(C(=O)NCc1[nH]cnc1C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate?
The InChIKey is MOVSETLHDSRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-8-14(13-9-6-5-7-10-13)17(22)19-11-15-16(21-12-20-15)18(23)24-4-2/h3,5-7,9-10,12,14H,1,4,8,11H2,2H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate?
ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 136570972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).