2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid

C29H34N2O3 — CID 11396976

IUPAC2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCCc3ccccc32)c1
InChIInChI=1S/C29H34N2O3/c1-2-27(29(32)33)31(21-23-10-4-3-5-11-23)22-24-12-8-15-26(20-24)34-19-18-30-17-9-14-25-13-6-7-16-28(25)30/h3-8,10-13,15-16,20,27H,2,9,14,17-19,21-22H2,1H3,(H,32,33)
InChIKeyXNICMCFOKYJYLM-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.38
Rot. Bonds11

About 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid

2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 11396976) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid
PubChem CID11396976
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCCc3ccccc32)c1
InChIInChI=1S/C29H34N2O3/c1-2-27(29(32)33)31(21-23-10-4-3-5-11-23)22-24-12-8-15-26(20-24)34-19-18-30-17-9-14-25-13-6-7-16-28(25)30/h3-8,10-13,15-16,20,27H,2,9,14,17-19,21-22H2,1H3,(H,32,33)
InChIKeyXNICMCFOKYJYLM-UHFFFAOYSA-N
XLogP5.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 91547279
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]acetamide
CID 71912035
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(3,5-dimethylphenoxy)butanamide
CID 132657155
1-[2-(3-bromophenoxy)ethyl]-6-methyl-3,4-dihydro-2H-quinoline
CID 60643831
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-(3-ethoxyphenyl)benzamide
CID 46763220
2-benzyl-7-[2-(2,3-dihydroindol-1-yl)ethoxy]-3,4-dihydro-1H-isoquinoline
CID 141038257
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
N-benzyl-1-(3,4-dihydro-2H-quinolin-1-yl)-N-methylmethanesulfonamide
CID 175129853
1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893
2-(3,4-dihydro-2H-quinolin-1-yl)ethyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 71845169
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43227216

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid (CID 11396976) is 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCCc3ccccc32)c1.
What is the InChIKey of 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is XNICMCFOKYJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-2-27(29(32)33)31(21-23-10-4-3-5-11-23)22-24-12-8-15-26(20-24)34-19-18-30-17-9-14-25-13-6-7-16-28(25)30/h3-8,10-13,15-16,20,27H,2,9,14,17-19,21-22H2,1H3,(H,32,33).
What are the key properties of 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 458.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 11396976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).