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

C30H33N3O5 — CID 24966097

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C30H33N3O5/c1-30(2,3)21-17-20(19-31)28(36-4)25(18-21)32-29(35)27(34)24-9-10-26(23-8-6-5-7-22(23)24)38-16-13-33-11-14-37-15-12-33/h5-10,17-18H,11-16H2,1-4H3,(H,32,35)
InChIKeySTFRCMLOPNSUSE-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.55
Rot. Bonds8

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

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24966097) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24966097
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C30H33N3O5/c1-30(2,3)21-17-20(19-31)28(36-4)25(18-21)32-29(35)27(34)24-9-10-26(23-8-6-5-7-22(23)24)38-16-13-33-11-14-37-15-12-33/h5-10,17-18H,11-16H2,1-4H3,(H,32,35)
InChIKeySTFRCMLOPNSUSE-UHFFFAOYSA-N
XLogP4.55
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 24966097) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is STFRCMLOPNSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-30(2,3)21-17-20(19-31)28(36-4)25(18-21)32-29(35)27(34)24-9-10-26(23-8-6-5-7-22(23)24)38-16-13-33-11-14-37-15-12-33/h5-10,17-18H,11-16H2,1-4H3,(H,32,35).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 515.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24966097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).