2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline

C22H28N2O4 — CID 30589

IUPAC2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline
SMILESO=C([O-])C(=O)O.c1ccc(-c2ccccc2NCCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C20H26N2.C2H2O4/c1-2-10-18(11-3-1)19-12-4-5-13-20(19)21-14-6-7-15-22-16-8-9-17-22;3-1(4)2(5)6/h1-5,10-13,21H,6-9,14-17H2;(H,3,4)(H,5,6)
InChIKeyUDLHCPNEXFUCMM-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.05
Rot. Bonds7

About 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline

2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline (PubChem CID 30589) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline
PubChem CID30589
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline
SMILESO=C([O-])C(=O)O.c1ccc(-c2ccccc2NCCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C20H26N2.C2H2O4/c1-2-10-18(11-3-1)19-12-4-5-13-20(19)21-14-6-7-15-22-16-8-9-17-22;3-1(4)2(5)6/h1-5,10-13,21H,6-9,14-17H2;(H,3,4)(H,5,6)
InChIKeyUDLHCPNEXFUCMM-UHFFFAOYSA-N
XLogP1.05
TPSA93.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline (CID 30589) is 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline is O=C([O-])C(=O)O.c1ccc(-c2ccccc2NCCCC[NH+]2CCCC2)cc1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline?
The InChIKey is UDLHCPNEXFUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2.C2H2O4/c1-2-10-18(11-3-1)19-12-4-5-13-20(19)21-14-6-7-15-22-16-8-9-17-22;3-1(4)2(5)6/h1-5,10-13,21H,6-9,14-17H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline?
2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline has a molecular weight of 384.48 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline is sourced from PubChem (CID 30589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).