N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C18H28N2O5 — CID 134268869

IUPACN-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(C)(C=O)CCOC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O5/c1-17(2,13-21)9-12-25-18(3,4)8-10-19-14(22)7-11-20-15(23)5-6-16(20)24/h5-6,13H,7-12H2,1-4H3,(H,19,22)
InChIKeyOBLDYTBKZULBAH-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.22
Rot. Bonds11

About N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 134268869) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID134268869
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC NameN-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(C)(C=O)CCOC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N2O5/c1-17(2,13-21)9-12-25-18(3,4)8-10-19-14(22)7-11-20-15(23)5-6-16(20)24/h5-6,13H,7-12H2,1-4H3,(H,19,22)
InChIKeyOBLDYTBKZULBAH-UHFFFAOYSA-N
XLogP1.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 134268869) is N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is CC(C)(C=O)CCOC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is OBLDYTBKZULBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-17(2,13-21)9-12-25-18(3,4)8-10-19-14(22)7-11-20-15(23)5-6-16(20)24/h5-6,13H,7-12H2,1-4H3,(H,19,22).
What are the key properties of N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 352.43 g/mol, XLogP of 1.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 134268869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).