3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide

C12H14IN5O3 — CID 14276518

IUPAC3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1I
InChIInChI=1S/C12H14IN5O3/c1-6(2)21-10-7(4-5-8(20-3)9(10)13)11(19)14-12-15-17-18-16-12/h4-6H,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyCXYPDHCSAQAOTB-UHFFFAOYSA-N
MW403.18 g/mol
LogP1.85
Rot. Bonds5

About 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide

3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 14276518) has the molecular formula C12H14IN5O3 and a molecular weight of 403.18 g/mol. Its IUPAC name is 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide
PubChem CID14276518
Molecular FormulaC12H14IN5O3
Molecular Weight403.18 g/mol
Exact Mass403.01
IUPAC Name3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1I
InChIInChI=1S/C12H14IN5O3/c1-6(2)21-10-7(4-5-8(20-3)9(10)13)11(19)14-12-15-17-18-16-12/h4-6H,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyCXYPDHCSAQAOTB-UHFFFAOYSA-N
XLogP1.85
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide (CID 14276518) is 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide is COc1ccc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1I.
What is the InChIKey of 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CXYPDHCSAQAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5O3/c1-6(2)21-10-7(4-5-8(20-3)9(10)13)11(19)14-12-15-17-18-16-12/h4-6H,1-3H3,(H2,14,15,16,17,18,19).
What are the key properties of 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide?
3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 403.18 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-2-propan-2-yloxy-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 14276518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).