ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride

C20H27ClN2O3 — CID 11834424

IUPACethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-6-25-20(24)17-13(2)18(21-14(17)3)19(23)16(22(4)5)12-15-10-8-7-9-11-15;/h7-11,16,21H,6,12H2,1-5H3;1H
InChIKeyQMYYWSWLYHMVKG-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.59
Rot. Bonds7

About ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride

ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride (PubChem CID 11834424) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
PubChem CID11834424
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Nameethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-6-25-20(24)17-13(2)18(21-14(17)3)19(23)16(22(4)5)12-15-10-8-7-9-11-15;/h7-11,16,21H,6,12H2,1-5H3;1H
InChIKeyQMYYWSWLYHMVKG-UHFFFAOYSA-N
XLogP3.59
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride (CID 11834424) is ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C.Cl.
What is the InChIKey of ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The InChIKey is QMYYWSWLYHMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.ClH/c1-6-25-20(24)17-13(2)18(21-14(17)3)19(23)16(22(4)5)12-15-10-8-7-9-11-15;/h7-11,16,21H,6,12H2,1-5H3;1H.
What are the key properties of ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 11834424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).