2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

C31H34N2O4 — CID 54186147

IUPAC2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESCCCN(CC1CCc2c(cccc2C(=O)C(=O)O)C1)C(=O)CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-18-32(21-24-16-17-27-25(19-24)12-9-15-28(27)30(35)31(36)37)29(34)22-33(26-13-7-4-8-14-26)20-23-10-5-3-6-11-23/h3-15,24H,2,16-22H2,1H3,(H,36,37)
InChIKeyPFGBZTVABZPQSQ-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.00
Rot. Bonds11

About 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (PubChem CID 54186147) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
PubChem CID54186147
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESCCCN(CC1CCc2c(cccc2C(=O)C(=O)O)C1)C(=O)CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-18-32(21-24-16-17-27-25(19-24)12-9-15-28(27)30(35)31(36)37)29(34)22-33(26-13-7-4-8-14-26)20-23-10-5-3-6-11-23/h3-15,24H,2,16-22H2,1H3,(H,36,37)
InChIKeyPFGBZTVABZPQSQ-UHFFFAOYSA-N
XLogP5.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[2-[[2-(N-benzylanilino)acetyl]-methylamino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15230242
2-(N-benzylanilino)-N,N-diethylacetamide
CID 109005016
2-(N-benzylanilino)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 112800265
N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558092
2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
CID 54141147
3-phenyl-N-(piperidin-4-ylmethyl)-N-propylpropanamide
CID 79701291
N-benzyl-N-propylaniline
CID 14671265
2-phenyl-N-(piperidin-4-ylmethyl)-N-propylacetamide
CID 79720329
N,N-dibenzyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 57205354
N-ethyl-2-(N-ethylanilino)-N-(oxolan-3-ylmethyl)acetamide
CID 51097037
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylcarbamic acid
CID 70190052

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (CID 54186147) is 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is CCCN(CC1CCc2c(cccc2C(=O)C(=O)O)C1)C(=O)CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The InChIKey is PFGBZTVABZPQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-18-32(21-24-16-17-27-25(19-24)12-9-15-28(27)30(35)31(36)37)29(34)22-33(26-13-7-4-8-14-26)20-23-10-5-3-6-11-23/h3-15,24H,2,16-22H2,1H3,(H,36,37).
What are the key properties of 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid has a molecular weight of 498.62 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[2-(N-benzylanilino)acetyl]-propylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 54186147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).