ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate

C26H30N2O3 — CID 43954514

IUPACethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCc2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-31-26(30)24-19(2)23(20(3)28(24)18-22-14-9-6-10-15-22)25(29)27-17-11-16-21-12-7-5-8-13-21/h5-10,12-15H,4,11,16-18H2,1-3H3,(H,27,29)
InChIKeyYWEYUQBMPUOFFI-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.69
Rot. Bonds9

About ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 43954514) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
PubChem CID43954514
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCc2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-31-26(30)24-19(2)23(20(3)28(24)18-22-14-9-6-10-15-22)25(29)27-17-11-16-21-12-7-5-8-13-21/h5-10,12-15H,4,11,16-18H2,1-3H3,(H,27,29)
InChIKeyYWEYUQBMPUOFFI-UHFFFAOYSA-N
XLogP4.69
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954500
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 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954601
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954276
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 1-ethyl-4-[2-(2-methoxyphenyl)ethylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879091

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate (CID 43954514) is ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCCCc2ccccc2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is YWEYUQBMPUOFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-31-26(30)24-19(2)23(20(3)28(24)18-22-14-9-6-10-15-22)25(29)27-17-11-16-21-12-7-5-8-13-21/h5-10,12-15H,4,11,16-18H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43954514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).