N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide

C27H33N3O4 — CID 54834514

IUPACN-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccco3)c2)c1
InChIInChI=1S/C27H33N3O4/c1-2-3-4-5-6-15-33-24-13-8-12-23(18-24)30-26(31)20-28-22-11-7-10-21(17-22)27(32)29-19-25-14-9-16-34-25/h7-14,16-18,28H,2-6,15,19-20H2,1H3,(H,29,32)(H,30,31)
InChIKeyUQIQMYDTUOTDTB-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.61
Rot. Bonds14

About N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide

N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide (PubChem CID 54834514) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
PubChem CID54834514
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccco3)c2)c1
InChIInChI=1S/C27H33N3O4/c1-2-3-4-5-6-15-33-24-13-8-12-23(18-24)30-26(31)20-28-22-11-7-10-21(17-22)27(32)29-19-25-14-9-16-34-25/h7-14,16-18,28H,2-6,15,19-20H2,1H3,(H,29,32)(H,30,31)
InChIKeyUQIQMYDTUOTDTB-UHFFFAOYSA-N
XLogP5.61
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-[[2-(3-hexoxyanilino)acetyl]amino]benzamide
CID 54823454
N-(furan-2-ylmethyl)-4-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]benzamide
CID 54843109
N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820959
3-[[2-(3-ethoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54826254
N-(furan-2-ylmethyl)-3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834809
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
3-[[2-(2-butoxyanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834422
3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834396
2-(3-butoxyanilino)-N-(furan-2-ylmethyl)acetamide
CID 54824747
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839990
N-(furan-2-ylmethyl)-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810881

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide (CID 54834514) is N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide is CCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccco3)c2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The InChIKey is UQIQMYDTUOTDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-3-4-5-6-15-33-24-13-8-12-23(18-24)30-26(31)20-28-22-11-7-10-21(17-22)27(32)29-19-25-14-9-16-34-25/h7-14,16-18,28H,2-6,15,19-20H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide has a molecular weight of 463.58 g/mol, XLogP of 5.61, 14 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-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 54834514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).