sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate

C27H29N2NaO3 — CID 59369216

IUPACsodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H30N2O3.Na/c30-27(31)16-13-21-11-14-23(15-12-21)28-20-22-6-4-10-26-25(22)9-5-17-29(26)18-19-32-24-7-2-1-3-8-24;/h1-4,6-8,10-12,14-15,28H,5,9,13,16-20H2,(H,30,31);/q;+1/p-1
InChIKeyPGOTXMZVBPPBBY-UHFFFAOYSA-M
MW452.53 g/mol
LogP0.82
Rot. Bonds10

About sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate

sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate (PubChem CID 59369216) has the molecular formula C27H29N2NaO3 and a molecular weight of 452.53 g/mol. Its IUPAC name is sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
PubChem CID59369216
Molecular FormulaC27H29N2NaO3
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Namesodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H30N2O3.Na/c30-27(31)16-13-21-11-14-23(15-12-21)28-20-22-6-4-10-26-25(22)9-5-17-29(26)18-19-32-24-7-2-1-3-8-24;/h1-4,6-8,10-12,14-15,28H,5,9,13,16-20H2,(H,30,31);/q;+1/p-1
InChIKeyPGOTXMZVBPPBBY-UHFFFAOYSA-M
XLogP0.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
CID 59368895
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59369270
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]acetamide
CID 71912035
1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
CID 69124872
1-(2-phenoxyethyl)azepan-2-one
CID 10513813

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The IUPAC name of sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate (CID 59369216) is sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate.
What is the SMILES notation for sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The canonical SMILES for sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate is O=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The InChIKey is PGOTXMZVBPPBBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N2O3.Na/c30-27(31)16-13-21-11-14-23(15-12-21)28-20-22-6-4-10-26-25(22)9-5-17-29(26)18-19-32-24-7-2-1-3-8-24;/h1-4,6-8,10-12,14-15,28H,5,9,13,16-20H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate has a molecular weight of 452.53 g/mol, XLogP of 0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate is sourced from PubChem (CID 59369216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).