ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

C20H24N2O3 — CID 43954276

IUPACethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCc2ccccc2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H24N2O3/c1-5-12-22-15(4)17(14(3)18(22)20(24)25-6-2)19(23)21-13-16-10-8-7-9-11-16/h5,7-11H,1,6,12-13H2,2-4H3,(H,21,23)
InChIKeyNJBJWOHKPMKOKD-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954276) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954276
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCc2ccccc2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H24N2O3/c1-5-12-22-15(4)17(14(3)18(22)20(24)25-6-2)19(23)21-13-16-10-8-7-9-11-16/h5,7-11H,1,6,12-13H2,2-4H3,(H,21,23)
InChIKeyNJBJWOHKPMKOKD-UHFFFAOYSA-N
XLogP3.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954347
ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954206
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954367
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
CID 43954415
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954276) is ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)NCc2ccccc2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is NJBJWOHKPMKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-5-12-22-15(4)17(14(3)18(22)20(24)25-6-2)19(23)21-13-16-10-8-7-9-11-16/h5,7-11H,1,6,12-13H2,2-4H3,(H,21,23).
What are the key properties of ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).