benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide

C20H29BrN2O2 — CID 5344988

IUPACbenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide
SMILESBr.CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H28N2O2.BrH/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17;/h7-11,21H,5-6,12-14H2,1-4H3;1H
InChIKeyXROONQYODAYVMN-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.45
Rot. Bonds8

About benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide

benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide (PubChem CID 5344988) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide.

Molecular Properties

Compound Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide
PubChem CID5344988
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide
SMILESBr.CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H28N2O2.BrH/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17;/h7-11,21H,5-6,12-14H2,1-4H3;1H
InChIKeyXROONQYODAYVMN-UHFFFAOYSA-N
XLogP4.45
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide?
The IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide (CID 5344988) is benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide.
What is the SMILES notation for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide?
The canonical SMILES for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide is Br.CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide?
The InChIKey is XROONQYODAYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.BrH/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17;/h7-11,21H,5-6,12-14H2,1-4H3;1H.
What are the key properties of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide?
benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide has a molecular weight of 409.37 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrobromide is sourced from PubChem (CID 5344988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).