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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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).