3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide

C38H48N6O7 — CID 170735628

IUPAC3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
SMILESCCCC(Oc1cc(C(=O)NCC)[nH]c1C(=O)NC)c1ccccc1.CCNC(=O)c1cc(OC(C)c2ccc3c(c2)COC3)c(C(=O)NC)[nH]1
InChIInChI=1S/C19H23N3O4.C19H25N3O3/c1-4-21-18(23)15-8-16(17(22-15)19(24)20-3)26-11(2)12-5-6-13-9-25-10-14(13)7-12;1-4-9-15(13-10-7-6-8-11-13)25-16-12-14(18(23)21-5-2)22-17(16)19(24)20-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,20,24)(H,21,23);6-8,10-12,15,22H,4-5,9H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyOGQFTYWNHBTBQB-UHFFFAOYSA-N
MW700.84 g/mol
LogP5.34
Rot. Bonds14

About 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide

3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735628) has the molecular formula C38H48N6O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735628
Molecular FormulaC38H48N6O7
Molecular Weight700.84 g/mol
Exact Mass700.36
IUPAC Name3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
SMILESCCCC(Oc1cc(C(=O)NCC)[nH]c1C(=O)NC)c1ccccc1.CCNC(=O)c1cc(OC(C)c2ccc3c(c2)COC3)c(C(=O)NC)[nH]1
InChIInChI=1S/C19H23N3O4.C19H25N3O3/c1-4-21-18(23)15-8-16(17(22-15)19(24)20-3)26-11(2)12-5-6-13-9-25-10-14(13)7-12;1-4-9-15(13-10-7-6-8-11-13)25-16-12-14(18(23)21-5-2)22-17(16)19(24)20-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,20,24)(H,21,23);6-8,10-12,15,22H,4-5,9H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyOGQFTYWNHBTBQB-UHFFFAOYSA-N
XLogP5.34
TPSA175.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide with MolForge

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Related Compounds

3-[(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735492
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
5-N-ethyl-2-N-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735686
5-N-ethyl-2-N-methyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735599
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide
CID 174178648

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide (CID 170735628) is 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide is CCCC(Oc1cc(C(=O)NCC)[nH]c1C(=O)NC)c1ccccc1.CCNC(=O)c1cc(OC(C)c2ccc3c(c2)COC3)c(C(=O)NC)[nH]1.
What is the InChIKey of 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is OGQFTYWNHBTBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.C19H25N3O3/c1-4-21-18(23)15-8-16(17(22-15)19(24)20-3)26-11(2)12-5-6-13-9-25-10-14(13)7-12;1-4-9-15(13-10-7-6-8-11-13)25-16-12-14(18(23)21-5-2)22-17(16)19(24)20-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,20,24)(H,21,23);6-8,10-12,15,22H,4-5,9H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide?
3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 700.84 g/mol, XLogP of 5.34, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).