diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate

C31H52N2O4 — CID 142361312

IUPACdiphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate
SMILESCC.CC.CC.CCOC(=O)CNCCCC(=O)N1CCCC1.OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12O.C12H22N2O3.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-17-12(16)10-13-7-5-6-11(15)14-8-3-4-9-14;3*1-2/h1-10,13-14H;13H,2-10H2,1H3;3*1-2H3
InChIKeyCMALQNUCFCFGGB-UHFFFAOYSA-N
MW516.77 g/mol
LogP6.39
Rot. Bonds9

About diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate

diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate (PubChem CID 142361312) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate.

Molecular Properties

Compound Namediphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate
PubChem CID142361312
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Namediphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate
SMILESCC.CC.CC.CCOC(=O)CNCCCC(=O)N1CCCC1.OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12O.C12H22N2O3.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-17-12(16)10-13-7-5-6-11(15)14-8-3-4-9-14;3*1-2/h1-10,13-14H;13H,2-10H2,1H3;3*1-2H3
InChIKeyCMALQNUCFCFGGB-UHFFFAOYSA-N
XLogP6.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate?
The IUPAC name of diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate (CID 142361312) is diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate.
What is the SMILES notation for diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate?
The canonical SMILES for diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate is CC.CC.CC.CCOC(=O)CNCCCC(=O)N1CCCC1.OC(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate?
The InChIKey is CMALQNUCFCFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C12H22N2O3.3C2H6/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-17-12(16)10-13-7-5-6-11(15)14-8-3-4-9-14;3*1-2/h1-10,13-14H;13H,2-10H2,1H3;3*1-2H3.
What are the key properties of diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate?
diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate has a molecular weight of 516.77 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanol;ethane;ethyl 2-[(4-oxo-4-pyrrolidin-1-ylbutyl)amino]acetate is sourced from PubChem (CID 142361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).