[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

C29H31NO4 — CID 67758630

IUPAC[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCCC2CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31NO4/c31-21-29(33)34-27-16-8-14-25-24(13-7-15-26(25)27)17-18-28(32)30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-6,8-12,14,16,24,31H,7,13,15,17-21H2
InChIKeyXKNQTAMQJLZYMV-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.01
Rot. Bonds9

About [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (PubChem CID 67758630) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
PubChem CID67758630
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCCC2CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31NO4/c31-21-29(33)34-27-16-8-14-25-24(13-7-15-26(25)27)17-18-28(32)30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-6,8-12,14,16,24,31H,7,13,15,17-21H2
InChIKeyXKNQTAMQJLZYMV-UHFFFAOYSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
CID 57046724
[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 57034459
[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 67758811
2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355334
2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
CID 54302374
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid
CID 57083680
N,N-dibenzyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 57205354
tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 167365314
N-benzyl-N-(2-hydroxyethyl)-3-(oxan-3-yl)propanamide
CID 111696306
N-benzyl-N-(2-hydroxyethyl)-3-(5-methyloxolan-2-yl)propanamide
CID 111477088
3-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]pentanediamide
CID 44598774

Frequently Asked Questions

What is the IUPAC name of [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The IUPAC name of [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (CID 67758630) is [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.
What is the SMILES notation for [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The canonical SMILES for [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is O=C(CO)Oc1cccc2c1CCCC2CCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The InChIKey is XKNQTAMQJLZYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c31-21-29(33)34-27-16-8-14-25-24(13-7-15-26(25)27)17-18-28(32)30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-6,8-12,14,16,24,31H,7,13,15,17-21H2.
What are the key properties of [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate has a molecular weight of 457.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is sourced from PubChem (CID 67758630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).