N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide

C23H21ClN4O2 — CID 1395989

IUPACN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4C)cc3n2)cc1Cl
InChIInChI=1S/C23H21ClN4O2/c1-13-5-7-17(14(2)9-13)23(29)25-19-12-21-20(10-15(19)3)26-28(27-21)16-6-8-22(30-4)18(24)11-16/h5-12H,1-4H3,(H,25,29)
InChIKeyFWCFXSSWXOAURZ-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.26
Rot. Bonds4

About N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide (PubChem CID 1395989) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
PubChem CID1395989
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4C)cc3n2)cc1Cl
InChIInChI=1S/C23H21ClN4O2/c1-13-5-7-17(14(2)9-13)23(29)25-19-12-21-20(10-15(19)3)26-28(27-21)16-6-8-22(30-4)18(24)11-16/h5-12H,1-4H3,(H,25,29)
InChIKeyFWCFXSSWXOAURZ-UHFFFAOYSA-N
XLogP5.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide (CID 1395989) is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide is COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4C)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide?
The InChIKey is FWCFXSSWXOAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-13-5-7-17(14(2)9-13)23(29)25-19-12-21-20(10-15(19)3)26-28(27-21)16-6-8-22(30-4)18(24)11-16/h5-12H,1-4H3,(H,25,29).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide?
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide has a molecular weight of 420.90 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide is sourced from PubChem (CID 1395989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).