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

C24H26N6O3 — CID 654776

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIInChI=1S/C24H26N6O3/c1-2-3-14-29(22(31)17-30-21-9-5-4-8-20(21)27-28-30)23(18-10-12-25-13-11-18)24(32)26-16-19-7-6-15-33-19/h4-13,15,23H,2-3,14,16-17H2,1H3,(H,26,32)
InChIKeyHZQFWKSOCUAMFL-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.11
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 654776) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID654776
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIInChI=1S/C24H26N6O3/c1-2-3-14-29(22(31)17-30-21-9-5-4-8-20(21)27-28-30)23(18-10-12-25-13-11-18)24(32)26-16-19-7-6-15-33-19/h4-13,15,23H,2-3,14,16-17H2,1H3,(H,26,32)
InChIKeyHZQFWKSOCUAMFL-UHFFFAOYSA-N
XLogP3.11
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 654776) is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is HZQFWKSOCUAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-2-3-14-29(22(31)17-30-21-9-5-4-8-20(21)27-28-30)23(18-10-12-25-13-11-18)24(32)26-16-19-7-6-15-33-19/h4-13,15,23H,2-3,14,16-17H2,1H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 446.51 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 654776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).