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

C20H29BrN2O2 — CID 656084

IUPACbenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
SMILESCCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.[Br-].[H+]
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
LogP0.99
Rot. Bonds8

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

benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide (PubChem CID 656084) 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;hydron;bromide.

Molecular Properties

Compound Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
PubChem CID656084
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
SMILESCCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.[Br-].[H+]
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
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 559643
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 13439629
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide?
The IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide (CID 656084) is benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide.
What is the SMILES notation for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide?
The canonical SMILES for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide is CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.[Br-].[H+].
What is the InChIKey of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide?
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;hydron;bromide?
benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide has a molecular weight of 409.37 g/mol, XLogP of 0.99, 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;hydron;bromide is sourced from PubChem (CID 656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).