N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C29H31N3O4 — CID 24965752

IUPACN-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)21-16-20(19-30)17-22(18-21)31-28(34)27(33)25-8-9-26(24-7-5-4-6-23(24)25)36-15-12-32-10-13-35-14-11-32/h4-9,16-18H,10-15H2,1-3H3,(H,31,34)
InChIKeyKJWKMQQIAZPRNY-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.54
Rot. Bonds7

About N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24965752) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24965752
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)21-16-20(19-30)17-22(18-21)31-28(34)27(33)25-8-9-26(24-7-5-4-6-23(24)25)36-15-12-32-10-13-35-14-11-32/h4-9,16-18H,10-15H2,1-3H3,(H,31,34)
InChIKeyKJWKMQQIAZPRNY-UHFFFAOYSA-N
XLogP4.54
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 24965752) is N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is CC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1.
What is the InChIKey of N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is KJWKMQQIAZPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)21-16-20(19-30)17-22(18-21)31-28(34)27(33)25-8-9-26(24-7-5-4-6-23(24)25)36-15-12-32-10-13-35-14-11-32/h4-9,16-18H,10-15H2,1-3H3,(H,31,34).
What are the key properties of N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 485.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-5-cyanophenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24965752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).