2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide

C27H29N5O4 — CID 648318

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C27H29N5O4/c1-19-10-12-20(13-11-19)26(27(34)28-16-21-6-4-14-35-21)31(17-22-7-5-15-36-22)25(33)18-32-24-9-3-2-8-23(24)29-30-32/h2-4,6,8-14,22,26H,5,7,15-18H2,1H3,(H,28,34)
InChIKeyUIWHSHAEOPHGNO-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.40
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide (PubChem CID 648318) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide
PubChem CID648318
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C27H29N5O4/c1-19-10-12-20(13-11-19)26(27(34)28-16-21-6-4-14-35-21)31(17-22-7-5-15-36-22)25(33)18-32-24-9-3-2-8-23(24)29-30-32/h2-4,6,8-14,22,26H,5,7,15-18H2,1H3,(H,28,34)
InChIKeyUIWHSHAEOPHGNO-UHFFFAOYSA-N
XLogP3.40
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.40
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]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide (CID 648318) is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide?
The InChIKey is UIWHSHAEOPHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-19-10-12-20(13-11-19)26(27(34)28-16-21-6-4-14-35-21)31(17-22-7-5-15-36-22)25(33)18-32-24-9-3-2-8-23(24)29-30-32/h2-4,6,8-14,22,26H,5,7,15-18H2,1H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 3.40, 9 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]-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 648318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).