2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide

C21H19N7O3 — CID 5275146

IUPAC2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C21H19N7O3/c1-26(14-21(29)22-17-10-4-5-11-19(17)28(30)31)13-20-23-24-25-27(20)18-12-6-8-15-7-2-3-9-16(15)18/h2-12H,13-14H2,1H3,(H,22,29)
InChIKeyXARULYZYUANTNQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.79
Rot. Bonds7

About 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide

2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide (PubChem CID 5275146) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide
PubChem CID5275146
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C21H19N7O3/c1-26(14-21(29)22-17-10-4-5-11-19(17)28(30)31)13-20-23-24-25-27(20)18-12-6-8-15-7-2-3-9-16(15)18/h2-12H,13-14H2,1H3,(H,22,29)
InChIKeyXARULYZYUANTNQ-UHFFFAOYSA-N
XLogP2.79
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide (CID 5275146) is 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide is CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide?
The InChIKey is XARULYZYUANTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-26(14-21(29)22-17-10-4-5-11-19(17)28(30)31)13-20-23-24-25-27(20)18-12-6-8-15-7-2-3-9-16(15)18/h2-12H,13-14H2,1H3,(H,22,29).
What are the key properties of 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide?
2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide has a molecular weight of 417.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).