N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide

C26H27ClN4O2 — CID 30308447

IUPACN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)(C)Oc4ccccc4)cc3n2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-4-5-9-18-12-14-19(15-13-18)31-29-23-16-21(27)22(17-24(23)30-31)28-25(32)26(2,3)33-20-10-7-6-8-11-20/h6-8,10-17H,4-5,9H2,1-3H3,(H,28,32)
InChIKeyJSHGCEVRHBNVTG-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.21
Rot. Bonds8

About N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide

N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide (PubChem CID 30308447) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
PubChem CID30308447
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)(C)Oc4ccccc4)cc3n2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-4-5-9-18-12-14-19(15-13-18)31-29-23-16-21(27)22(17-24(23)30-31)28-25(32)26(2,3)33-20-10-7-6-8-11-20/h6-8,10-17H,4-5,9H2,1-3H3,(H,28,32)
InChIKeyJSHGCEVRHBNVTG-UHFFFAOYSA-N
XLogP6.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.21
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
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334917
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
2-methyl-2-phenoxy-N-(2-phenylbenzotriazol-5-yl)propanamide
CID 30308315
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515
N-[2-(3-chlorophenyl)benzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308346
2-(4-chlorophenoxy)-2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]propanamide
CID 17111126
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide?
The IUPAC name of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide (CID 30308447) is N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide.
What is the SMILES notation for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide?
The canonical SMILES for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)C(C)(C)Oc4ccccc4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide?
The InChIKey is JSHGCEVRHBNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-4-5-9-18-12-14-19(15-13-18)31-29-23-16-21(27)22(17-24(23)30-31)28-25(32)26(2,3)33-20-10-7-6-8-11-20/h6-8,10-17H,4-5,9H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide?
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide has a molecular weight of 462.98 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide is sourced from PubChem (CID 30308447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).