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

C27H24N6O3 — CID 647425

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeyVMNJCMKMYUPVQX-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.82
Rot. Bonds8

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 647425) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
PubChem CID647425
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeyVMNJCMKMYUPVQX-UHFFFAOYSA-N
XLogP3.82
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.82
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]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 647425) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The InChIKey is VMNJCMKMYUPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide has a molecular weight of 480.53 g/mol, XLogP of 3.82, 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]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 647425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).