2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C28H33N7O2 — CID 644815

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C28H33N7O2/c1-19-13-15-22(16-14-19)35(26(36)18-34-25-12-8-7-11-24(25)30-32-34)27(23-17-33(3)31-20(23)2)28(37)29-21-9-5-4-6-10-21/h7-8,11-17,21,27H,4-6,9-10,18H2,1-3H3,(H,29,37)
InChIKeyNKJDSDHWYGFIPC-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.01
Rot. Bonds7

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 644815) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID644815
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C28H33N7O2/c1-19-13-15-22(16-14-19)35(26(36)18-34-25-12-8-7-11-24(25)30-32-34)27(23-17-33(3)31-20(23)2)28(37)29-21-9-5-4-6-10-21/h7-8,11-17,21,27H,4-6,9-10,18H2,1-3H3,(H,29,37)
InChIKeyNKJDSDHWYGFIPC-UHFFFAOYSA-N
XLogP4.01
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 121271792
2-[2-(1,2,3-Benzotriazol-1-YL)-N-benzylacetamido]-N-(2-methoxyethyl)-2-(pyridin-3-YL)acetamide
CID 3212185
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(2S)-2-[[2-(7-amino-2H-indazol-3-yl)acetyl]amino]-N-(1H-indazol-5-yl)-N-methyl-3-phenylpropanamide
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N-([1,1'-Biphenyl]-4-yl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-((1-methyl-1H-pyrrol-3-yl)methyl)acetamide
CID 154730263
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 654485
2-[(2-Benzotriazol-1-yl-acetyl)-(4-chloro-phenyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185163
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185164
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(3-methyl-butyl)-2-pyridin-3-yl-acetamide
CID 3198502
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CID 127038325

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 644815) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is NKJDSDHWYGFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19-13-15-22(16-14-19)35(26(36)18-34-25-12-8-7-11-24(25)30-32-34)27(23-17-33(3)31-20(23)2)28(37)29-21-9-5-4-6-10-21/h7-8,11-17,21,27H,4-6,9-10,18H2,1-3H3,(H,29,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 644815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).