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

C20H25N3O3 — CID 3240286

IUPACethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)18-14(2)17(15(3)21-18)19(24)23-12-10-22(11-13-23)16-8-6-5-7-9-16/h5-9,21H,4,10-13H2,1-3H3
InChIKeyBFYCACDKIKOKNX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate (PubChem CID 3240286) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate
PubChem CID3240286
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)18-14(2)17(15(3)21-18)19(24)23-12-10-22(11-13-23)16-8-6-5-7-9-16/h5-9,21H,4,10-13H2,1-3H3
InChIKeyBFYCACDKIKOKNX-UHFFFAOYSA-N
XLogP2.77
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate (CID 3240286) is ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BFYCACDKIKOKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)18-14(2)17(15(3)21-18)19(24)23-12-10-22(11-13-23)16-8-6-5-7-9-16/h5-9,21H,4,10-13H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3240286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).