ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

C19H31N3O3 — CID 43954261

IUPACethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCCN(CC)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C19H31N3O3/c1-7-12-22-15(6)16(14(5)17(22)19(24)25-10-4)18(23)20-11-13-21(8-2)9-3/h7H,1,8-13H2,2-6H3,(H,20,23)
InChIKeyWAHGARKNLYQJQA-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.54
Rot. Bonds10

About ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954261) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954261
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nameethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCCN(CC)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C19H31N3O3/c1-7-12-22-15(6)16(14(5)17(22)19(24)25-10-4)18(23)20-11-13-21(8-2)9-3/h7H,1,8-13H2,2-6H3,(H,20,23)
InChIKeyWAHGARKNLYQJQA-UHFFFAOYSA-N
XLogP2.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954276
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273
ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954241
ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954367
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
CID 43954415
ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954406
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954347
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954261) is ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)NCCN(CC)CC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is WAHGARKNLYQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-7-12-22-15(6)16(14(5)17(22)19(24)25-10-4)18(23)20-11-13-21(8-2)9-3/h7H,1,8-13H2,2-6H3,(H,20,23).
What are the key properties of ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).