N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide

C17H23N3O3 — CID 170074247

IUPACN-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
SMILESC=CCCC(C(=O)NC)N(C=O)C(=O)c1ccc(NC)cc1C
InChIInChI=1S/C17H23N3O3/c1-5-6-7-15(16(22)19-4)20(11-21)17(23)14-9-8-13(18-3)10-12(14)2/h5,8-11,15,18H,1,6-7H2,2-4H3,(H,19,22)
InChIKeyUIOUBCUSMMVVRY-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.72
Rot. Bonds8

About N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide

N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide (PubChem CID 170074247) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide.

Molecular Properties

Compound NameN-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
PubChem CID170074247
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
SMILESC=CCCC(C(=O)NC)N(C=O)C(=O)c1ccc(NC)cc1C
InChIInChI=1S/C17H23N3O3/c1-5-6-7-15(16(22)19-4)20(11-21)17(23)14-9-8-13(18-3)10-12(14)2/h5,8-11,15,18H,1,6-7H2,2-4H3,(H,19,22)
InChIKeyUIOUBCUSMMVVRY-UHFFFAOYSA-N
XLogP1.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide?
The IUPAC name of N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide (CID 170074247) is N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide.
What is the SMILES notation for N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide?
The canonical SMILES for N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide is C=CCCC(C(=O)NC)N(C=O)C(=O)c1ccc(NC)cc1C.
What is the InChIKey of N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide?
The InChIKey is UIOUBCUSMMVVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-6-7-15(16(22)19-4)20(11-21)17(23)14-9-8-13(18-3)10-12(14)2/h5,8-11,15,18H,1,6-7H2,2-4H3,(H,19,22).
What are the key properties of N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide?
N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide has a molecular weight of 317.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide is sourced from PubChem (CID 170074247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).