2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide

C27H25N5O5 — CID 3206295

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C27H25N5O5/c1-35-20-8-4-7-19(15-20)26(27(34)28-16-21-9-5-13-36-21)31(17-22-10-6-14-37-22)25(33)18-32-24-12-3-2-11-23(24)29-30-32/h2-15,26H,16-18H2,1H3,(H,28,34)
InChIKeyGROOCDCQBXOOCH-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.71
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide (PubChem CID 3206295) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
PubChem CID3206295
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C27H25N5O5/c1-35-20-8-4-7-19(15-20)26(27(34)28-16-21-9-5-13-36-21)31(17-22-10-6-14-37-22)25(33)18-32-24-12-3-2-11-23(24)29-30-32/h2-15,26H,16-18H2,1H3,(H,28,34)
InChIKeyGROOCDCQBXOOCH-UHFFFAOYSA-N
XLogP3.71
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide (CID 3206295) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The InChIKey is GROOCDCQBXOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-35-20-8-4-7-19(15-20)26(27(34)28-16-21-9-5-13-36-21)31(17-22-10-6-14-37-22)25(33)18-32-24-12-3-2-11-23(24)29-30-32/h2-15,26H,16-18H2,1H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide has a molecular weight of 499.53 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3206295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).