2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide

C26H27ClN4O2 — CID 17111126

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O2/c1-16(2)18-6-10-20(11-7-18)31-29-23-14-17(3)22(15-24(23)30-31)28-25(32)26(4,5)33-21-12-8-19(27)9-13-21/h6-16H,1-5H3,(H,28,32)
InChIKeyUADAWEQAZLSWCB-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.30
Rot. Bonds6

About 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide (PubChem CID 17111126) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide
PubChem CID17111126
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O2/c1-16(2)18-6-10-20(11-7-18)31-29-23-14-17(3)22(15-24(23)30-31)28-25(32)26(4,5)33-21-12-8-19(27)9-13-21/h6-16H,1-5H3,(H,28,32)
InChIKeyUADAWEQAZLSWCB-UHFFFAOYSA-N
XLogP6.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308402
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 30308365
2-(4-tert-butylphenoxy)-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]acetamide
CID 17111095
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
2-(4-chlorophenoxy)-N-(4-iodo-2-methylphenyl)-2-methylpropanamide
CID 1257164
2-(4-chlorophenoxy)-2-methyl-N-(2-methylphenyl)propanamide
CID 2184934
2-(4-chlorophenoxy)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17116966
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308447
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide (CID 17111126) is 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide?
The InChIKey is UADAWEQAZLSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-16(2)18-6-10-20(11-7-18)31-29-23-14-17(3)22(15-24(23)30-31)28-25(32)26(4,5)33-21-12-8-19(27)9-13-21/h6-16H,1-5H3,(H,28,32).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide has a molecular weight of 462.98 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide is sourced from PubChem (CID 17111126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).