butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine

C21H28N2O5 — CID 6604097

IUPACbutanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine
SMILESCN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyKBAUFVUYFNWQFM-UNTBIKODSA-N
MW388.46 g/mol
LogP2.86
Rot. Bonds9

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

butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine (PubChem CID 6604097) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine.

Molecular Properties

Compound Namebutanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine
PubChem CID6604097
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namebutanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine
SMILESCN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyKBAUFVUYFNWQFM-UNTBIKODSA-N
XLogP2.86
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine?
The IUPAC name of butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine (CID 6604097) is butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine.
What is the SMILES notation for butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine?
The canonical SMILES for butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine is CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine?
The InChIKey is KBAUFVUYFNWQFM-UNTBIKODSA-N. The full InChI is InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-;/m1./s1.
What are the key properties of butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine?
butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine has a molecular weight of 388.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N,N-dimethyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine is sourced from PubChem (CID 6604097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).