3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide

C24H33N2O4+ — CID 7375733

IUPAC3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C24H32N2O4/c1-4-28-21-15-19(16-22(29-5-2)23(21)30-6-3)24(27)25-20-11-9-18(10-12-20)17-26-13-7-8-14-26/h9-12,15-16H,4-8,13-14,17H2,1-3H3,(H,25,27)/p+1
InChIKeyVJJFWDSZDZWXBX-UHFFFAOYSA-O
MW413.54 g/mol
LogP3.31
Rot. Bonds10

About 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide

3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide (PubChem CID 7375733) has the molecular formula C24H33N2O4+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide
PubChem CID7375733
Molecular FormulaC24H33N2O4+
Molecular Weight413.54 g/mol
Exact Mass413.24
IUPAC Name3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C24H32N2O4/c1-4-28-21-15-19(16-22(29-5-2)23(21)30-6-3)24(27)25-20-11-9-18(10-12-20)17-26-13-7-8-14-26/h9-12,15-16H,4-8,13-14,17H2,1-3H3,(H,25,27)/p+1
InChIKeyVJJFWDSZDZWXBX-UHFFFAOYSA-O
XLogP3.31
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3,4,5-triethoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 1112721
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
N-[4-(dimethylcarbamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 7944350
3-bromo-4,5-diethoxy-N-(4-ethylphenyl)benzamide
CID 3960539
N-[4-[acetyl(methyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 1346461
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
N-[4-(dimethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 2520365
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830
3,4,5-triethoxy-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108933641
N-[4-(diethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 3586249

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide (CID 7375733) is 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide is CCOc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide?
The InChIKey is VJJFWDSZDZWXBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O4/c1-4-28-21-15-19(16-22(29-5-2)23(21)30-6-3)24(27)25-20-11-9-18(10-12-20)17-26-13-7-8-14-26/h9-12,15-16H,4-8,13-14,17H2,1-3H3,(H,25,27)/p+1.
What are the key properties of 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide?
3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 7375733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).