2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide

C28H26N6O3 — CID 647558

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1
InChIInChI=1S/C28H26N6O3/c1-19-9-10-20(2)25(16-19)34(26(35)18-33-24-8-4-3-7-23(24)31-32-33)27(21-11-13-29-14-12-21)28(36)30-17-22-6-5-15-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36)
InChIKeyRGWLBMYORDRWNL-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 647558) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID647558
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1
InChIInChI=1S/C28H26N6O3/c1-19-9-10-20(2)25(16-19)34(26(35)18-33-24-8-4-3-7-23(24)31-32-33)27(21-11-13-29-14-12-21)28(36)30-17-22-6-5-15-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36)
InChIKeyRGWLBMYORDRWNL-UHFFFAOYSA-N
XLogP4.13
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide with MolForge

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Related Compounds

(2E)-2-cyano-3-[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 829165
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
N-[3-(2-quinoxalinyl)phenyl]-2-furamide
CID 1485419
2-[N-(4-aminobutyl)-2-[N-(4-aminobutyl)-2-{2-[N-(4-aminobutyl)-2-{2-[N-(4-aminobutyl)-2-{2-[N-(4-aminobutyl)-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamido]-N-(furan-2-ylmethyl)acetamido}acetamido]-N-(2-methylpropyl)acetamido}acetamido]-N-(2-methylpropyl)acetamido}acetamido]acetamido]acetamide
CID 24873735
2-Amino-N-furan-2-ylmethyl-3-(1H-indol-3-yl)-propionamide
CID 582509
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-furan-2-ylmethyl-2-o-tolyl-acetamide
CID 644932
2-[(2-Benzotriazol-1-yl-acetyl)-(3-methoxy-phenyl)-amino]-N-furan-2-ylmethyl-2-pyridin-3-yl-acetamide
CID 645568
2-[(2-Benzotriazol-1-yl-acetyl)-m-tolyl-amino]-N-furan-2-ylmethyl-2-pyridin-4-yl-acetamide
CID 645895
2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methylanilino)-N-(2-furanylmethyl)-2-(3-pyridinyl)acetamide
CID 647425
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-furan-2-ylmethyl-2-p-tolyl-acetamide
CID 648318
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-4-yl-methyl)-quinolin-3-yl-carbamoyl]-methyl}-amide
CID 648592
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-2-(4-fluoro-phenyl)-N-furan-2-ylmethyl-acetamide
CID 649285

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 647558) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is RGWLBMYORDRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-19-9-10-20(2)25(16-19)34(26(35)18-33-24-8-4-3-7-23(24)31-32-33)27(21-11-13-29-14-12-21)28(36)30-17-22-6-5-15-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 494.56 g/mol, XLogP of 4.13, 8 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]-2,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 647558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).