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

C27H31N3O3 — CID 43954463

IUPACethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-4-33-27(32)25-20(2)24(21(3)30(25)19-22-11-7-5-8-12-22)26(31)29-17-15-28(16-18-29)23-13-9-6-10-14-23/h5-14H,4,15-19H2,1-3H3
InChIKeyMKYOVCHKLQTSDZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate (PubChem CID 43954463) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
PubChem CID43954463
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-4-33-27(32)25-20(2)24(21(3)30(25)19-22-11-7-5-8-12-22)26(31)29-17-15-28(16-18-29)23-13-9-6-10-14-23/h5-14H,4,15-19H2,1-3H3
InChIKeyMKYOVCHKLQTSDZ-UHFFFAOYSA-N
XLogP4.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879074
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
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-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate (CID 43954463) is ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The InChIKey is MKYOVCHKLQTSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-33-27(32)25-20(2)24(21(3)30(25)19-22-11-7-5-8-12-22)26(31)29-17-15-28(16-18-29)23-13-9-6-10-14-23/h5-14H,4,15-19H2,1-3H3.
What are the key properties of ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43954463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).