N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide

C25H19N5O4 — CID 1291742

IUPACN-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N5O4/c1-16-13-22-23(28-29(27-22)24-8-4-6-17-5-2-3-7-20(17)24)14-21(16)26-25(31)15-34-19-11-9-18(10-12-19)30(32)33/h2-14H,15H2,1H3,(H,26,31)
InChIKeyYIUMSKKMNRCUKR-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.81
Rot. Bonds6

About N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide

N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 1291742) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID1291742
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC NameN-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N5O4/c1-16-13-22-23(28-29(27-22)24-8-4-6-17-5-2-3-7-20(17)24)14-21(16)26-25(31)15-34-19-11-9-18(10-12-19)30(32)33/h2-14H,15H2,1H3,(H,26,31)
InChIKeyYIUMSKKMNRCUKR-UHFFFAOYSA-N
XLogP4.81
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.81
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

N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 17111080
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 3525566
2-(4-chlorophenyl)sulfanyl-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 23095277
N-[2-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]butanamide
CID 1293567
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
N-(3-acetamido-2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134019200
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(4-nitrophenoxy)acetamide
CID 46785986
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylpropanamide
CID 23098158
(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 23098313

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide (CID 1291742) is N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide is Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is YIUMSKKMNRCUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-16-13-22-23(28-29(27-22)24-8-4-6-17-5-2-3-7-20(17)24)14-21(16)26-25(31)15-34-19-11-9-18(10-12-19)30(32)33/h2-14H,15H2,1H3,(H,26,31).
What are the key properties of N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide?
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 453.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 1291742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).