2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

C26H29N5O5 — CID 647835

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H29N5O5/c1-18-8-13-23(36-18)25(26(33)27-14-15-34-2)30(16-19-9-11-20(35-3)12-10-19)24(32)17-31-22-7-5-4-6-21(22)28-29-31/h4-13,25H,14-17H2,1-3H3,(H,27,33)
InChIKeyQGPFHOMUYPRZKL-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.87
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 647835) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
PubChem CID647835
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H29N5O5/c1-18-8-13-23(36-18)25(26(33)27-14-15-34-2)30(16-19-9-11-20(35-3)12-10-19)24(32)17-31-22-7-5-4-6-21(22)28-29-31/h4-13,25H,14-17H2,1-3H3,(H,27,33)
InChIKeyQGPFHOMUYPRZKL-UHFFFAOYSA-N
XLogP2.87
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 647835) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is QGPFHOMUYPRZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-18-8-13-23(36-18)25(26(33)27-14-15-34-2)30(16-19-9-11-20(35-3)12-10-19)24(32)17-31-22-7-5-4-6-21(22)28-29-31/h4-13,25H,14-17H2,1-3H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 2.87, 11 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]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 647835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).