N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide

C21H26N4O5 — CID 163380885

IUPACN-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCNCCC(C=O)(CO)NC(=O)c1c(C)oc2ccc(OCc3ccnn3C)cc12
InChIInChI=1S/C21H26N4O5/c1-14-19(20(28)24-21(12-26,13-27)7-9-22-2)17-10-16(4-5-18(17)30-14)29-11-15-6-8-23-25(15)3/h4-6,8,10,12,22,27H,7,9,11,13H2,1-3H3,(H,24,28)
InChIKeyAMFWCYVBEXKQNY-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.32
Rot. Bonds10

About N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide

N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380885) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380885
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCNCCC(C=O)(CO)NC(=O)c1c(C)oc2ccc(OCc3ccnn3C)cc12
InChIInChI=1S/C21H26N4O5/c1-14-19(20(28)24-21(12-26,13-27)7-9-22-2)17-10-16(4-5-18(17)30-14)29-11-15-6-8-23-25(15)3/h4-6,8,10,12,22,27H,7,9,11,13H2,1-3H3,(H,24,28)
InChIKeyAMFWCYVBEXKQNY-UHFFFAOYSA-N
XLogP1.32
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380885) is N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide is CNCCC(C=O)(CO)NC(=O)c1c(C)oc2ccc(OCc3ccnn3C)cc12.
What is the InChIKey of N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is AMFWCYVBEXKQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-14-19(20(28)24-21(12-26,13-27)7-9-22-2)17-10-16(4-5-18(17)30-14)29-11-15-6-8-23-25(15)3/h4-6,8,10,12,22,27H,7,9,11,13H2,1-3H3,(H,24,28).
What are the key properties of N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).