(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide

C25H27N5O4 — CID 40624869

IUPAC(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C
InChIInChI=1S/C25H27N5O4/c1-17-10-11-20(18(2)15-17)30(23(31)16-29-21-8-5-4-7-19(21)27-28-29)24(22-9-6-13-34-22)25(32)26-12-14-33-3/h4-11,13,15,24H,12,14,16H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyLMOCPTHBKKTRHR-XMMPIXPASA-N
MW461.52 g/mol
LogP3.18
Rot. Bonds9

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 40624869) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
PubChem CID40624869
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C
InChIInChI=1S/C25H27N5O4/c1-17-10-11-20(18(2)15-17)30(23(31)16-29-21-8-5-4-7-19(21)27-28-29)24(22-9-6-13-34-22)25(32)26-12-14-33-3/h4-11,13,15,24H,12,14,16H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyLMOCPTHBKKTRHR-XMMPIXPASA-N
XLogP3.18
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3211939
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211909
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212069
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 1439846
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212059
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3778212
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
CID 3198196
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195454

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (CID 40624869) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C.
What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is LMOCPTHBKKTRHR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-10-11-20(18(2)15-17)30(23(31)16-29-21-8-5-4-7-19(21)27-28-29)24(22-9-6-13-34-22)25(32)26-12-14-33-3/h4-11,13,15,24H,12,14,16H2,1-3H3,(H,26,32)/t24-/m1/s1.
What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40624869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).