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

C17H15N5O3 — CID 18565618

IUPACN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N5O3/c1-11-2-5-13(6-3-11)22-16(19-20-21-22)9-18-17(23)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyIISCQQWPCZHEBP-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.63
Rot. Bonds4

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

N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18565618) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID18565618
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC NameN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N5O3/c1-11-2-5-13(6-3-11)22-16(19-20-21-22)9-18-17(23)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyIISCQQWPCZHEBP-UHFFFAOYSA-N
XLogP1.63
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
CID 18565629
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
(2R)-2-methyl-N-[(1-phenyltetrazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126453641
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 167833825
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17394593
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 18565618) is N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IISCQQWPCZHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-2-5-13(6-3-11)22-16(19-20-21-22)9-18-17(23)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,23).
What are the key properties of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18565618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).