N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide

C26H31N3O4 — CID 54820959

IUPACN-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-3-4-5-15-32-23-13-11-21(12-14-23)27-19-25(30)29-22-9-6-8-20(17-22)26(31)28-18-24-10-7-16-33-24/h6-14,16-17,27H,2-5,15,18-19H2,1H3,(H,28,31)(H,29,30)
InChIKeyLYDMGHQHGUYNOF-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.22
Rot. Bonds13

About N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide

N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide (PubChem CID 54820959) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
PubChem CID54820959
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-3-4-5-15-32-23-13-11-21(12-14-23)27-19-25(30)29-22-9-6-8-20(17-22)26(31)28-18-24-10-7-16-33-24/h6-14,16-17,27H,2-5,15,18-19H2,1H3,(H,28,31)(H,29,30)
InChIKeyLYDMGHQHGUYNOF-UHFFFAOYSA-N
XLogP5.22
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834514
N-(furan-2-ylmethyl)-4-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]benzamide
CID 54843109
4-[[2-(4-butoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54820132
N-(furan-2-ylmethyl)-4-[[2-(3-hexoxyanilino)acetyl]amino]benzamide
CID 54823454
N-(furan-2-ylmethyl)-3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54825672
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
N-(furan-2-ylmethyl)-2-(4-heptoxyanilino)acetamide
CID 54821868
N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
CID 54834812
3-[[2-(2-butoxyanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834422
3-[[2-(3-ethoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54826254
3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834396
3-[[2-[4-(butanoylamino)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834580

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide (CID 54820959) is N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide is CCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The InChIKey is LYDMGHQHGUYNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-2-3-4-5-15-32-23-13-11-21(12-14-23)27-19-25(30)29-22-9-6-8-20(17-22)26(31)28-18-24-10-7-16-33-24/h6-14,16-17,27H,2-5,15,18-19H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide has a molecular weight of 449.55 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide is sourced from PubChem (CID 54820959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).