ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate

C24H31N3O5 — CID 43954465

IUPACethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-31-23(29)21-17(3)20(18(4)27(21)16-19-10-8-7-9-11-19)22(28)25-12-14-26(15-13-25)24(30)32-6-2/h7-11H,5-6,12-16H2,1-4H3
InChIKeyMACNBPMLMQOEBF-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 43954465) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
PubChem CID43954465
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nameethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-31-23(29)21-17(3)20(18(4)27(21)16-19-10-8-7-9-11-19)22(28)25-12-14-26(15-13-25)24(30)32-6-2/h7-11H,5-6,12-16H2,1-4H3
InChIKeyMACNBPMLMQOEBF-UHFFFAOYSA-N
XLogP3.24
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454
ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954474
ethyl 1-benzyl-3,5-dimethyl-4-(3-methylpiperidine-1-carbonyl)pyrrole-2-carboxylate
CID 43954449
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879074
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate (CID 43954465) is ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is MACNBPMLMQOEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-31-23(29)21-17(3)20(18(4)27(21)16-19-10-8-7-9-11-19)22(28)25-12-14-26(15-13-25)24(30)32-6-2/h7-11H,5-6,12-16H2,1-4H3.
What are the key properties of ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 43954465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).