N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide

C25H25ClN4O2 — CID 20693827

IUPACN-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(Cn3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-9-12-24(18(2)14-17)32-13-5-8-25(31)27-20-10-11-21(26)19(15-20)16-30-23-7-4-3-6-22(23)28-29-30/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(H,27,31)
InChIKeyCIVXNYNJRVEUAL-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.55
Rot. Bonds8

About N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide

N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide (PubChem CID 20693827) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
PubChem CID20693827
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC NameN-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(Cn3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-9-12-24(18(2)14-17)32-13-5-8-25(31)27-20-10-11-21(26)19(15-20)16-30-23-7-4-3-6-22(23)28-29-30/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(H,27,31)
InChIKeyCIVXNYNJRVEUAL-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20717516
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334
4-(2-aminophenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 84553809
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
2-(2-chlorophenyl)-N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993749
N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 58764754
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
N-(3-chloro-4-methoxyphenyl)-3-(2-methylphenoxy)propanamide
CID 2110283

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide?
The IUPAC name of N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide (CID 20693827) is N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide is Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(Cn3nnc4ccccc43)c2)c(C)c1.
What is the InChIKey of N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide?
The InChIKey is CIVXNYNJRVEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-9-12-24(18(2)14-17)32-13-5-8-25(31)27-20-10-11-21(26)19(15-20)16-30-23-7-4-3-6-22(23)28-29-30/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide?
N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide has a molecular weight of 448.95 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 20693827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).