2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

C32H36ClN5O4 — CID 20717516

IUPAC2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Cn3nnc4ccccc43)C(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C32H36ClN5O4/c1-20-12-15-28(21(2)17-20)42-16-8-11-29(39)34-22-13-14-24(33)26(18-22)35-31(41)23(30(40)32(3,4)5)19-38-27-10-7-6-9-25(27)36-37-38/h6-7,9-10,12-15,17-18,23H,8,11,16,19H2,1-5H3,(H,34,39)(H,35,41)
InChIKeyIXAFGMSKWZHQMJ-UHFFFAOYSA-N
MW590.12 g/mol
LogP6.37
Rot. Bonds11

About 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 20717516) has the molecular formula C32H36ClN5O4 and a molecular weight of 590.12 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID20717516
Molecular FormulaC32H36ClN5O4
Molecular Weight590.12 g/mol
Exact Mass589.25
IUPAC Name2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Cn3nnc4ccccc43)C(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C32H36ClN5O4/c1-20-12-15-28(21(2)17-20)42-16-8-11-29(39)34-22-13-14-24(33)26(18-22)35-31(41)23(30(40)32(3,4)5)19-38-27-10-7-6-9-25(27)36-37-38/h6-7,9-10,12-15,17-18,23H,8,11,16,19H2,1-5H3,(H,34,39)(H,35,41)
InChIKeyIXAFGMSKWZHQMJ-UHFFFAOYSA-N
XLogP6.37
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
CID 20693827
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
CID 59929453
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate
CID 157060667
N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 58764754
2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine
CID 91352449
(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 7072431
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (CID 20717516) is 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Cn3nnc4ccccc43)C(=O)C(C)(C)C)c2)c(C)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is IXAFGMSKWZHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O4/c1-20-12-15-28(21(2)17-20)42-16-8-11-29(39)34-22-13-14-24(33)26(18-22)35-31(41)23(30(40)32(3,4)5)19-38-27-10-7-6-9-25(27)36-37-38/h6-7,9-10,12-15,17-18,23H,8,11,16,19H2,1-5H3,(H,34,39)(H,35,41).
What are the key properties of 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide?
2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 590.12 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 20717516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).