N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

C22H18N4O4 — CID 3886890

IUPACN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C22H18N4O4/c1-2-28-17-7-5-16(6-8-17)26-24-18-9-4-15(12-19(18)25-26)23-22(27)14-3-10-20-21(11-14)30-13-29-20/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyYPEKZSBZJVHZFB-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.80
Rot. Bonds5

About N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3886890) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3886890
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C22H18N4O4/c1-2-28-17-7-5-16(6-8-17)26-24-18-9-4-15(12-19(18)25-26)23-22(27)14-3-10-20-21(11-14)30-13-29-20/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyYPEKZSBZJVHZFB-UHFFFAOYSA-N
XLogP3.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]naphthalene-2-carboxamide
CID 15993722
3-butan-2-yloxy-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 17219936
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 4550875
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-(2-phenylbenzotriazol-5-yl)-4-propoxybenzamide
CID 2276912
N-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 53118441
N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 93125671
5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 1108421
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 3886890) is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YPEKZSBZJVHZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-2-28-17-7-5-16(6-8-17)26-24-18-9-4-15(12-19(18)25-26)23-22(27)14-3-10-20-21(11-14)30-13-29-20/h3-12H,2,13H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3886890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).