butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

C25H32N2O9-2 — CID 23617069

IUPACbutanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C17H22N2O.2C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;2*5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8)/p-2
InChIKeyCKOBNDREZXNLCO-UHFFFAOYSA-L
MW504.54 g/mol
LogP0.13
Rot. Bonds12

About butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (PubChem CID 23617069) has the molecular formula C25H32N2O9-2 and a molecular weight of 504.54 g/mol. Its IUPAC name is butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.

Molecular Properties

Compound Namebutanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
PubChem CID23617069
Molecular FormulaC25H32N2O9-2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Namebutanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C17H22N2O.2C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;2*5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8)/p-2
InChIKeyCKOBNDREZXNLCO-UHFFFAOYSA-L
XLogP0.13
TPSA180.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
CID 163339088
N-methyl-N-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]nitrous amide
CID 171390106
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 67437784
N-diphenoxyphosphoryl-N-methyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 91056343
2-[1-(4-iodophenyl)-1-phenylethoxy]-N,N-dimethylethanamine
CID 24838112
N,N-dimethyl-2-(1-pyridin-2-yl-1-thiophen-2-ylethoxy)ethanamine;hydrochloride
CID 3056387
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride
CID 11223
4-methyl-4-pyridin-2-ylpentanoic acid
CID 10655411
2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 67319865
3-oxo-1-phenyl-1-pyridin-2-ylbutan-1-olate
CID 102184338
4-methyl-5-oxo-4-pyridin-2-ylhexanoic acid
CID 10632775
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920

Frequently Asked Questions

What is the IUPAC name of butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The IUPAC name of butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (CID 23617069) is butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.
What is the SMILES notation for butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The canonical SMILES for butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The InChIKey is CKOBNDREZXNLCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H22N2O.2C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;2*5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8)/p-2.
What are the key properties of butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine has a molecular weight of 504.54 g/mol, XLogP of 0.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is sourced from PubChem (CID 23617069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).