ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate

C24H25ClN2O3 — CID 43954507

IUPACethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O3/c1-4-30-24(29)22-16(2)21(17(3)27(22)15-19-8-6-5-7-9-19)23(28)26-14-18-10-12-20(25)13-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,28)
InChIKeyLHEFHGZMBNAABS-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.91
Rot. Bonds7

About ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954507) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954507
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Nameethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O3/c1-4-30-24(29)22-16(2)21(17(3)27(22)15-19-8-6-5-7-9-19)23(28)26-14-18-10-12-20(25)13-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,28)
InChIKeyLHEFHGZMBNAABS-UHFFFAOYSA-N
XLogP4.91
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954276
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
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-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954500
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954601
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878996
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 43954507) is ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is LHEFHGZMBNAABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-4-30-24(29)22-16(2)21(17(3)27(22)15-19-8-6-5-7-9-19)23(28)26-14-18-10-12-20(25)13-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,28).
What are the key properties of ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).