3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

C22H19ClN4O2 — CID 23988877

IUPAC3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4)cc3n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-3-29-18-9-7-17(8-10-18)27-25-20-11-14(2)19(13-21(20)26-27)24-22(28)15-5-4-6-16(23)12-15/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeySBQCBAPPZARLIP-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.03
Rot. Bonds5

About 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 23988877) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
PubChem CID23988877
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4)cc3n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-3-29-18-9-7-17(8-10-18)27-25-20-11-14(2)19(13-21(20)26-27)24-22(28)15-5-4-6-16(23)12-15/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeySBQCBAPPZARLIP-UHFFFAOYSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]propanamide
CID 806738
2-(4-chloro-2-methylphenoxy)-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 1324519
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
2-cyano-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 168522128
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1324228
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (CID 23988877) is 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4)cc3n2)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is SBQCBAPPZARLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-3-29-18-9-7-17(8-10-18)27-25-20-11-14(2)19(13-21(20)26-27)24-22(28)15-5-4-6-16(23)12-15/h4-13H,3H2,1-2H3,(H,24,28).
What are the key properties of 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 406.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 23988877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).