N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide

C27H27N3O5 — CID 87554238

IUPACN-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide
SMILESCOCc1c(N(C=O)CCCOc2ccc(C(=O)Nc3ccccc3N)cc2)oc2ccccc12
InChIInChI=1S/C27H27N3O5/c1-33-17-22-21-7-2-5-10-25(21)35-27(22)30(18-31)15-6-16-34-20-13-11-19(12-14-20)26(32)29-24-9-4-3-8-23(24)28/h2-5,7-14,18H,6,15-17,28H2,1H3,(H,29,32)
InChIKeyXFWGBNGWAGQWQI-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.85
Rot. Bonds11

About N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide

N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide (PubChem CID 87554238) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide
PubChem CID87554238
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC NameN-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide
SMILESCOCc1c(N(C=O)CCCOc2ccc(C(=O)Nc3ccccc3N)cc2)oc2ccccc12
InChIInChI=1S/C27H27N3O5/c1-33-17-22-21-7-2-5-10-25(21)35-27(22)30(18-31)15-6-16-34-20-13-11-19(12-14-20)26(32)29-24-9-4-3-8-23(24)28/h2-5,7-14,18H,6,15-17,28H2,1H3,(H,29,32)
InChIKeyXFWGBNGWAGQWQI-UHFFFAOYSA-N
XLogP4.85
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
CID 87554276
N-(2-aminophenyl)-4-[2-[formyl-[3-(2-morpholin-2-ylethoxy)-1-benzofuran-2-yl]amino]ethoxy]benzamide
CID 87554069
N-(2-aminophenyl)-4-[2-[[4-(2-ethoxyethyl)-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide
CID 87554542
N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
CID 87554590
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-methoxy-1-benzofuran-2-carboxamide
CID 87553933
N-(2-aminophenyl)-4-[2-[(5-ethyl-1-benzofuran-2-yl)-formylamino]ethoxy]benzamide;N-(2-aminophenyl)-4-[2-[formyl-(5-propyl-1-benzofuran-2-yl)amino]ethoxy]benzamide
CID 87554860
N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 68735071
N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide
CID 87554535
N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 68734084
3-(methoxymethyl)-N-(2-propoxyphenyl)-1-benzofuran-2-carboxamide
CID 30728400
2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
CID 87554620
2-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 15943277

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide (CID 87554238) is N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide is COCc1c(N(C=O)CCCOc2ccc(C(=O)Nc3ccccc3N)cc2)oc2ccccc12.
What is the InChIKey of N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide?
The InChIKey is XFWGBNGWAGQWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-33-17-22-21-7-2-5-10-25(21)35-27(22)30(18-31)15-6-16-34-20-13-11-19(12-14-20)26(32)29-24-9-4-3-8-23(24)28/h2-5,7-14,18H,6,15-17,28H2,1H3,(H,29,32).
What are the key properties of N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide?
N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide has a molecular weight of 473.53 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-[formyl-[3-(methoxymethyl)-1-benzofuran-2-yl]amino]propoxy]benzamide is sourced from PubChem (CID 87554238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).