ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H24N4O3 — CID 18228201

IUPACethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1C
InChIInChI=1S/C21H24N4O3/c1-5-28-21(27)18-13(2)19(23-15(18)4)20(26)24-14(3)16-6-8-17(9-7-16)25-11-10-22-12-25/h6-12,14,23H,5H2,1-4H3,(H,24,26)
InChIKeyXNWUADJVBYMLLS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.48
Rot. Bonds6

About ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18228201) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID18228201
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1C
InChIInChI=1S/C21H24N4O3/c1-5-28-21(27)18-13(2)19(23-15(18)4)20(26)24-14(3)16-6-8-17(9-7-16)25-11-10-22-12-25/h6-12,14,23H,5H2,1-4H3,(H,24,26)
InChIKeyXNWUADJVBYMLLS-UHFFFAOYSA-N
XLogP3.48
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55578666
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,3-dimethylbenzamide
CID 24819432
ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 40919087
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,5-dimethoxybenzamide
CID 42916141
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18112960
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
CID 43003596
(2R)-2-(2-ethoxyethoxy)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 94796519
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 18228201) is ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1C.
What is the InChIKey of ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XNWUADJVBYMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-5-28-21(27)18-13(2)19(23-15(18)4)20(26)24-14(3)16-6-8-17(9-7-16)25-11-10-22-12-25/h6-12,14,23H,5H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18228201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).