2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide

C21H26N3O3+ — CID 8533134

IUPAC2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
SMILESNC(=O)c1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H25N3O3/c22-21(26)18-5-1-2-6-19(18)27-15-20(25)23-13-16-7-9-17(10-8-16)14-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,26)(H,23,25)/p+1
InChIKeyJUPAZHOHIAXDKK-UHFFFAOYSA-O
MW368.46 g/mol
LogP0.66
Rot. Bonds8

About 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide

2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide (PubChem CID 8533134) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide.

Molecular Properties

Compound Name2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
PubChem CID8533134
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
SMILESNC(=O)c1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H25N3O3/c22-21(26)18-5-1-2-6-19(18)27-15-20(25)23-13-16-7-9-17(10-8-16)14-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,26)(H,23,25)/p+1
InChIKeyJUPAZHOHIAXDKK-UHFFFAOYSA-O
XLogP0.66
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9049859
[4-[[[2-(2-carbamoylphenoxy)acetyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 8533453
2-(4-ethoxyphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545376
2-[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
CID 9081252
2-[2-(methylamino)-2-oxoethoxy]benzamide
CID 2578374
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
CID 9092886
N-benzyl-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]benzamide
CID 7981561
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 7700855
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-oxoethoxy]benzamide
CID 106164586
2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
2-(2-carbamothioylphenoxy)-N-(cyclopentylmethyl)acetamide
CID 43371246
2-[2-oxo-2-(piperidin-1-ylamino)ethoxy]benzamide
CID 9083909

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide?
The IUPAC name of 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide (CID 8533134) is 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide.
What is the SMILES notation for 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide?
The canonical SMILES for 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide is NC(=O)c1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide?
The InChIKey is JUPAZHOHIAXDKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3/c22-21(26)18-5-1-2-6-19(18)27-15-20(25)23-13-16-7-9-17(10-8-16)14-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,26)(H,23,25)/p+1.
What are the key properties of 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide?
2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide has a molecular weight of 368.46 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide is sourced from PubChem (CID 8533134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).