2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

C26H29N5O5 — CID 649146

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1
InChIInChI=1S/C26H29N5O5/c1-17(2)31(24(32)16-30-22-10-6-5-9-21(22)28-29-30)25(26(33)27-15-19-8-7-13-36-19)20-14-18(34-3)11-12-23(20)35-4/h5-14,17,25H,15-16H2,1-4H3,(H,27,33)
InChIKeyXTLVJEYOBABROX-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.34
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 649146) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
PubChem CID649146
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1
InChIInChI=1S/C26H29N5O5/c1-17(2)31(24(32)16-30-22-10-6-5-9-21(22)28-29-30)25(26(33)27-15-19-8-7-13-36-19)20-14-18(34-3)11-12-23(20)35-4/h5-14,17,25H,15-16H2,1-4H3,(H,27,33)
InChIKeyXTLVJEYOBABROX-UHFFFAOYSA-N
XLogP3.34
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.34
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]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (CID 649146) is 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XTLVJEYOBABROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-17(2)31(24(32)16-30-22-10-6-5-9-21(22)28-29-30)25(26(33)27-15-19-8-7-13-36-19)20-14-18(34-3)11-12-23(20)35-4/h5-14,17,25H,15-16H2,1-4H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 3.34, 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]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 649146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).