2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H22N6O5 — CID 3166714

IUPAC2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H22N6O5/c1-3-4-11-31-15-7-5-14(6-8-15)20-22-24-25(23-20)13-19(27)21-17-10-9-16(30-2)12-18(17)26(28)29/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,27)
InChIKeyOJERFWXPSIBWCV-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.07
Rot. Bonds10

About 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3166714) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID3166714
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H22N6O5/c1-3-4-11-31-15-7-5-14(6-8-15)20-22-24-25(23-20)13-19(27)21-17-10-9-16(30-2)12-18(17)26(28)29/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,27)
InChIKeyOJERFWXPSIBWCV-UHFFFAOYSA-N
XLogP3.07
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3166708
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(3,4-dichlorophenyl)acetamide
CID 3136442
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
2-(2,4-dimethoxyphenyl)-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493113
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-(2,4-dimethoxyphenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7490967
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 19581182
N-(2-methoxy-5-nitrophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490095

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3166714) is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCCCOc1ccc(-c2nnn(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is OJERFWXPSIBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-3-4-11-31-15-7-5-14(6-8-15)20-22-24-25(23-20)13-19(27)21-17-10-9-16(30-2)12-18(17)26(28)29/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,27).
What are the key properties of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3166714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).