2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide

C28H26N6O3 — CID 649415

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C
InChIInChI=1S/C28H26N6O3/c1-19-7-5-11-24(20(19)2)34(26(35)18-33-25-10-4-3-9-23(25)31-32-33)27(21-12-14-29-15-13-21)28(36)30-17-22-8-6-16-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36)
InChIKeyMGSGPOQFTJLDMS-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 649415) 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]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID649415
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C
InChIInChI=1S/C28H26N6O3/c1-19-7-5-11-24(20(19)2)34(26(35)18-33-25-10-4-3-9-23(25)31-32-33)27(21-12-14-29-15-13-21)28(36)30-17-22-8-6-16-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36)
InChIKeyMGSGPOQFTJLDMS-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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 649415) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is MGSGPOQFTJLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-19-7-5-11-24(20(19)2)34(26(35)18-33-25-10-4-3-9-23(25)31-32-33)27(21-12-14-29-15-13-21)28(36)30-17-22-8-6-16-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-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]-2,3-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 649415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).