N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

C18H17N5O3 — CID 22579850

IUPACN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H17N5O3/c1-11-3-5-14(7-12(11)2)23-17(20-21-22-23)9-19-18(24)13-4-6-15-16(8-13)26-10-25-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyITHSCVUNXPSJBK-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.94
Rot. Bonds4

About N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 22579850) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID22579850
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H17N5O3/c1-11-3-5-14(7-12(11)2)23-17(20-21-22-23)9-19-18(24)13-4-6-15-16(8-13)26-10-25-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyITHSCVUNXPSJBK-UHFFFAOYSA-N
XLogP1.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 22579850) is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ITHSCVUNXPSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-3-5-14(7-12(11)2)23-17(20-21-22-23)9-19-18(24)13-4-6-15-16(8-13)26-10-25-15/h3-8H,9-10H2,1-2H3,(H,19,24).
What are the key properties of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 22579850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).