3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide

C23H33N2O5+ — CID 7972668

IUPAC3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCCOc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc(OCC)c1OCC
InChIInChI=1S/C23H32N2O5/c1-4-27-20-14-17(15-21(28-5-2)22(20)29-6-3)23(26)24-16-18(19-10-9-13-30-19)25-11-7-8-12-25/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUFVNNDLESYOKEN-SFHVURJKSA-O
MW417.53 g/mol
LogP2.63
Rot. Bonds11

About 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide

3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide (PubChem CID 7972668) has the molecular formula C23H33N2O5+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
PubChem CID7972668
Molecular FormulaC23H33N2O5+
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCCOc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc(OCC)c1OCC
InChIInChI=1S/C23H32N2O5/c1-4-27-20-14-17(15-21(28-5-2)22(20)29-6-3)23(26)24-16-18(19-10-9-13-30-19)25-11-7-8-12-25/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUFVNNDLESYOKEN-SFHVURJKSA-O
XLogP2.63
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
4-(dimethylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 7719508
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7780341
4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 7780349
4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 8501820
3,5-dichloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-ethoxybenzamide
CID 19114423
2-(4-ethylphenoxy)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7972555
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9171913
3,4,5-triethoxy-N-[(S)-furan-2-yl(phenyl)methyl]benzamide
CID 8928137

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide (CID 7972668) is 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide is CCOc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The InChIKey is UFVNNDLESYOKEN-SFHVURJKSA-O. The full InChI is InChI=1S/C23H32N2O5/c1-4-27-20-14-17(15-21(28-5-2)22(20)29-6-3)23(26)24-16-18(19-10-9-13-30-19)25-11-7-8-12-25/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1.
What are the key properties of 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 7972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).