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

C28H33N3O6 — CID 57419061

IUPAC5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
SMILESCOc1c(C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33N3O6/c1-28(2,3)19-17-22(26(35-4)24(18-19)31(33)34)27(32)29-23-9-10-25(21-8-6-5-7-20(21)23)37-16-13-30-11-14-36-15-12-30/h5-10,17-18H,11-16H2,1-4H3,(H,29,32)
InChIKeyUTNKOZDUKVOXAT-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.02
Rot. Bonds8

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

5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide (PubChem CID 57419061) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
PubChem CID57419061
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
SMILESCOc1c(C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33N3O6/c1-28(2,3)19-17-22(26(35-4)24(18-19)31(33)34)27(32)29-23-9-10-25(21-8-6-5-7-20(21)23)37-16-13-30-11-14-36-15-12-30/h5-10,17-18H,11-16H2,1-4H3,(H,29,32)
InChIKeyUTNKOZDUKVOXAT-UHFFFAOYSA-N
XLogP5.02
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 57418855
5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 18628987
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
3-(2,3-dimethoxyphenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553486
methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
CID 18406693
(Z)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]but-2-enamide
CID 67819408
4-(dimethylamino)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553215
5-tert-butyl-N-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
CID 18406650
4-methyl-3-morpholin-4-yl-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553258
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 44588777
N-(5-tert-butyl-2-methoxy-3-methylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-nitrosoacetamide
CID 90812283

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide?
The IUPAC name of 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide (CID 57419061) is 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide is COc1c(C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide?
The InChIKey is UTNKOZDUKVOXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-28(2,3)19-17-22(26(35-4)24(18-19)31(33)34)27(32)29-23-9-10-25(21-8-6-5-7-20(21)23)37-16-13-30-11-14-36-15-12-30/h5-10,17-18H,11-16H2,1-4H3,(H,29,32).
What are the key properties of 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide?
5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide has a molecular weight of 507.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 57419061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).