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

C21H20ClN3O4 — CID 54819349

IUPAC3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-8-7-15(11-18(19)22)23-13-20(26)25-16-5-2-4-14(10-16)21(27)24-12-17-6-3-9-29-17/h2-11,23H,12-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyZHOONAXJCFPGJT-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.92
Rot. Bonds8

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

3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 54819349) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
PubChem CID54819349
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-8-7-15(11-18(19)22)23-13-20(26)25-16-5-2-4-14(10-16)21(27)24-12-17-6-3-9-29-17/h2-11,23H,12-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyZHOONAXJCFPGJT-UHFFFAOYSA-N
XLogP3.92
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834809
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839990
N-(furan-2-ylmethyl)-3-[[2-(2-methoxyanilino)acetyl]amino]benzamide
CID 54817531
3-[[2-(3-chloroanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54809268
3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834396
N-(furan-2-ylmethyl)-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810881
N-(furan-2-ylmethyl)-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834687
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833526
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54834582
3-[[2-[4-(butanoylamino)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834580
3-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834477
3-[[2-(3-ethoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54826254

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide (CID 54819349) is 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide is COc1ccc(NCC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1Cl.
What is the InChIKey of 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is ZHOONAXJCFPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-28-19-8-7-15(11-18(19)22)23-13-20(26)25-16-5-2-4-14(10-16)21(27)24-12-17-6-3-9-29-17/h2-11,23H,12-13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 413.86 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 54819349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).