N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol

C28H45N3O6 — CID 155749242

IUPACN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol
SMILESCNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCCCCCCCCCCC=O.CO
InChIInChI=1S/C27H41N3O5.CH4O/c1-22-15-13-16-23(29-18-11-9-7-5-3-4-6-8-10-12-19-31)25(22)27(35)30(21-33)24(17-14-20-32)26(34)28-2;1-2/h13,15-16,19-21,24,29H,3-12,14,17-18H2,1-2H3,(H,28,34);2H,1H3
InChIKeyITNKQQDDSAMEHR-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.81
Rot. Bonds20

About N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol

N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol (PubChem CID 155749242) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol.

Molecular Properties

Compound NameN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol
PubChem CID155749242
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC NameN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol
SMILESCNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCCCCCCCCCCC=O.CO
InChIInChI=1S/C27H41N3O5.CH4O/c1-22-15-13-16-23(29-18-11-9-7-5-3-4-6-8-10-12-19-31)25(22)27(35)30(21-33)24(17-14-20-32)26(34)28-2;1-2/h13,15-16,19-21,24,29H,3-12,14,17-18H2,1-2H3,(H,28,34);2H,1H3
InChIKeyITNKQQDDSAMEHR-UHFFFAOYSA-N
XLogP3.81
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol?
The IUPAC name of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol (CID 155749242) is N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol.
What is the SMILES notation for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol?
The canonical SMILES for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol is CNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCCCCCCCCCCC=O.CO.
What is the InChIKey of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol?
The InChIKey is ITNKQQDDSAMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5.CH4O/c1-22-15-13-16-23(29-18-11-9-7-5-3-4-6-8-10-12-19-31)25(22)27(35)30(21-33)24(17-14-20-32)26(34)28-2;1-2/h13,15-16,19-21,24,29H,3-12,14,17-18H2,1-2H3,(H,28,34);2H,1H3.
What are the key properties of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol?
N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol has a molecular weight of 519.68 g/mol, XLogP of 3.81, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol is sourced from PubChem (CID 155749242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).