2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

C26H31N5O5 — CID 10255142

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C17H21NO.C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;4H,3H2,1-2H3,(H,14,15)
InChIKeyUFKLOBYBVCBTBP-UHFFFAOYSA-N
MW493.56 g/mol
LogP1.87
Rot. Bonds8

About 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (PubChem CID 10255142) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
PubChem CID10255142
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C17H21NO.C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;4H,3H2,1-2H3,(H,14,15)
InChIKeyUFKLOBYBVCBTBP-UHFFFAOYSA-N
XLogP1.87
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (CID 10255142) is 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The InChIKey is UFKLOBYBVCBTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid has a molecular weight of 493.56 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is sourced from PubChem (CID 10255142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).