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

C17H26N2O4 — CID 43954253

IUPACethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCCCOC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-6-10-19-13(4)14(16(20)18-9-8-11-22-5)12(3)15(19)17(21)23-7-2/h6H,1,7-11H2,2-5H3,(H,18,20)
InChIKeyTZPGREFPDZIVDE-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.23
Rot. Bonds9

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

ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954253) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954253
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)NCCCOC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-6-10-19-13(4)14(16(20)18-9-8-11-22-5)12(3)15(19)17(21)23-7-2/h6H,1,7-11H2,2-5H3,(H,18,20)
InChIKeyTZPGREFPDZIVDE-UHFFFAOYSA-N
XLogP2.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
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-[(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 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954406
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954347
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
CID 43954094
ethyl 4-[(5-acetamido-2-methoxyphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954425
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954253) is ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)NCCCOC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is TZPGREFPDZIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-6-10-19-13(4)14(16(20)18-9-8-11-22-5)12(3)15(19)17(21)23-7-2/h6H,1,7-11H2,2-5H3,(H,18,20).
What are the key properties of ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).