3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide

C25H27ClN2O5 — CID 1043828

IUPAC3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl
InChIInChI=1S/C25H27ClN2O5/c1-25(2,3)28-23(29)14-33-20-11-16-9-7-6-8-15(16)10-17(20)24(30)27-19-13-21(31-4)18(26)12-22(19)32-5/h6-13H,14H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyLMACUXBVERHZIR-UHFFFAOYSA-N
MW470.95 g/mol
LogP5.06
Rot. Bonds7

About 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide

3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide (PubChem CID 1043828) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide
PubChem CID1043828
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl
InChIInChI=1S/C25H27ClN2O5/c1-25(2,3)28-23(29)14-33-20-11-16-9-7-6-8-15(16)10-17(20)24(30)27-19-13-21(31-4)18(26)12-22(19)32-5/h6-13H,14H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyLMACUXBVERHZIR-UHFFFAOYSA-N
XLogP5.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-chloroanilino)-2-oxoethoxy]-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
CID 2377871
N-(5-chloro-2,4-dimethoxyphenyl)naphthalene-1-carboxamide
CID 823910
N'-tert-butyl-N-(4-chloro-2,5-dimethoxyphenyl)oxamide
CID 108506924
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethoxy]-N-phenylbenzamide
CID 41428663
sodium 3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]naphthalen-2-olate
CID 23668732
3-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 112788524
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 2164864
3-[2-(2,3-dimethylanilino)-2-oxoethoxy]-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 26217134
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-fluorophenoxy)acetamide
CID 8501524

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide (CID 1043828) is 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide is COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is LMACUXBVERHZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-25(2,3)28-23(29)14-33-20-11-16-9-7-6-8-15(16)10-17(20)24(30)27-19-13-21(31-4)18(26)12-22(19)32-5/h6-13H,14H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide?
3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 1043828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).