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

C25H27N5O5 — CID 654518

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O5/c1-33-15-13-26-25(32)24(22-8-5-14-35-22)29(16-18-9-11-19(34-2)12-10-18)23(31)17-30-21-7-4-3-6-20(21)27-28-30/h3-12,14,24H,13,15-17H2,1-2H3,(H,26,32)
InChIKeyLGDWWAFWVFJEQE-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.57
Rot. Bonds11

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 654518) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
PubChem CID654518
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O5/c1-33-15-13-26-25(32)24(22-8-5-14-35-22)29(16-18-9-11-19(34-2)12-10-18)23(31)17-30-21-7-4-3-6-20(21)27-28-30/h3-12,14,24H,13,15-17H2,1-2H3,(H,26,32)
InChIKeyLGDWWAFWVFJEQE-UHFFFAOYSA-N
XLogP2.57
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.57
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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Related Compounds

Asn04885796
CID 3191600
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-phenyl)-amino]-N-furan-2-ylmethyl-2-(5-methyl-furan-2-yl)-acetamide
CID 644611
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-furan-2-ylmethyl-2-o-tolyl-acetamide
CID 644932
2-[(2-Benzotriazol-1-yl-acetyl)-(3-methoxy-phenyl)-amino]-N-furan-2-ylmethyl-2-pyridin-3-yl-acetamide
CID 645568
2-[(2-Benzotriazol-1-yl-acetyl)-m-tolyl-amino]-N-furan-2-ylmethyl-2-pyridin-4-yl-acetamide
CID 645895
2-[Benzo[1,3]dioxol-5-ylmethyl-(2-benzotriazol-1-yl-acetyl)-amino]-N-tert-butyl-2-furan-2-yl-acetamide
CID 646921
2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methylanilino)-N-(2-furanylmethyl)-2-(3-pyridinyl)acetamide
CID 647425
2-[(2-Benzotriazol-1-yl-acetyl)-(2,5-dimethyl-phenyl)-amino]-N-furan-2-ylmethyl-2-pyridin-4-yl-acetamide
CID 647558
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-benzyl)-amino]-N-(2-methoxy-ethyl)-2-(5-methyl-furan-2-yl)-acetamide
CID 647835
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-furan-2-ylmethyl-2-p-tolyl-acetamide
CID 648318
2-[(2-Benzotriazol-1-yl-acetyl)-phenyl-amino]-N-furan-2-ylmethyl-2-(5-methyl-furan-2-yl)-acetamide
CID 648356
2-[[2-(1-benzotriazolyl)-1-oxoethyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(2-furanylmethyl)acetamide
CID 649146

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (CID 654518) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is LGDWWAFWVFJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-33-15-13-26-25(32)24(22-8-5-14-35-22)29(16-18-9-11-19(34-2)12-10-18)23(31)17-30-21-7-4-3-6-20(21)27-28-30/h3-12,14,24H,13,15-17H2,1-2H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 477.52 g/mol, XLogP of 2.57, 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]-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 654518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).